-
1
-
-
57149144731
-
A Survey of Factors Contributing to Accurate Theoretical Predictions of Atomization Energies and Molecular Structures
-
Feller, D.; Peterson, K. A.; Dixon, D. A. A Survey of Factors Contributing to Accurate Theoretical Predictions of Atomization Energies and Molecular Structures J. Chem. Phys. 2008, 129, 204105 10.1063/1.3008061
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 204105
-
-
Feller, D.1
Peterson, K.A.2
Dixon, D.A.3
-
2
-
-
84855487433
-
Chemical Accuracy in Ab Initio Thermochemistry and Spectroscopy: Current Strategies and Future Challenges
-
Peterson, K. A.; Feller, D.; Dixon, D. A. Chemical Accuracy in Ab Initio Thermochemistry and Spectroscopy: Current Strategies and Future Challenges. Theor. Chem. Acc. 2012, 131, 1.
-
(2012)
Theor. Chem. Acc.
, vol.131
, Issue.1
-
-
Peterson, K.A.1
Feller, D.2
Dixon, D.A.3
-
3
-
-
11044227833
-
HEAT: High Accuracy Extrapolated Ab Initio Thermochemistry
-
Tajti, A.; Szalay, P. G.; Császár, A. G.; Kallay, M.; Gauss, J.; Valeev, E. F.; Flowers, B. A.; Vazquez, J.; Stanton, J. F. HEAT: High Accuracy Extrapolated Ab Initio Thermochemistry J. Chem. Phys. 2004, 121, 11599-11613 10.1063/1.1811608
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 11599-11613
-
-
Tajti, A.1
Szalay, P.G.2
Császár, A.G.3
Kallay, M.4
Gauss, J.5
Valeev, E.F.6
Flowers, B.A.7
Vazquez, J.8
Stanton, J.F.9
-
4
-
-
33747293832
-
High-Accuracy Extrapolated Ab Initio Thermochemistry. II. Minor Improvements to the Protocol and a Vital Simplification
-
Bomble, Y. J.; Vazquez, J.; Kallay, M.; Michauk, C.; Szalay, P. G.; Császár, A. G.; Gauss, J.; Stanton, J. F. High-Accuracy Extrapolated Ab Initio Thermochemistry. II. Minor Improvements to the Protocol and a Vital Simplification J. Chem. Phys. 2006, 125, 064108 10.1063/1.2206789
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 064108
-
-
Bomble, Y.J.1
Vazquez, J.2
Kallay, M.3
Michauk, C.4
Szalay, P.G.5
Császár, A.G.6
Gauss, J.7
Stanton, J.F.8
-
5
-
-
41049111804
-
High-Accuracy Extrapolated Ab Initio Thermochemistry. III. Additional Improvements and Overview
-
Harding, M. E.; Vazquez, J.; Ruscic, B.; Wilson, A. K.; Gauss, J.; Stanton, J. F. High-Accuracy Extrapolated Ab Initio Thermochemistry. III. Additional Improvements and Overview J. Chem. Phys. 2008, 128, 114111 10.1063/1.2835612
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 114111
-
-
Harding, M.E.1
Vazquez, J.2
Ruscic, B.3
Wilson, A.K.4
Gauss, J.5
Stanton, J.F.6
-
6
-
-
0037936940
-
In Pursuit of the Ab Initio Limit for Conformational Energy Prototypes
-
Császár, A. G.; Allen, W. D.; Schaefer, H. F. In Pursuit of the Ab Initio Limit for Conformational Energy Prototypes J. Chem. Phys. 1998, 108, 9751-9764 10.1063/1.476449
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 9751-9764
-
-
Császár, A.G.1
Allen, W.D.2
Schaefer, H.F.3
-
7
-
-
0001750657
-
Towards Standard Methods for Benchmark Quality Ab Initio Thermochemistry-W1 and W2 Theory
-
Martin, J. M. L.; de Oliveira, G. Towards Standard Methods for Benchmark Quality Ab Initio Thermochemistry-W1 and W2 Theory J. Chem. Phys. 1999, 111, 1843-1856 10.1063/1.479454
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 1843-1856
-
-
Martin, J.M.L.1
De Oliveira, G.2
-
8
-
-
1842424174
-
W3 Theory: Robust Computational Thermochemistry in the kJ/mol Accuracy Range
-
Boese, A. D.; Oren, M.; Atasoylu, O.; Martin, J. M. L.; Kallay, M.; Gauss, J. W3 Theory: Robust Computational Thermochemistry in the kJ/mol Accuracy Range J. Chem. Phys. 2004, 120, 4129-4141 10.1063/1.1638736
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 4129-4141
-
-
Boese, A.D.1
Oren, M.2
Atasoylu, O.3
Martin, J.M.L.4
Kallay, M.5
Gauss, J.6
-
9
-
-
33750004854
-
W4 Theory for Computational Thermochemistry: In Pursuit of Confident Sub-kJ/mol Predictions
-
Karton, A.; Rabinovich, E.; Martin, J. M. L.; Ruscic, B. W4 Theory for Computational Thermochemistry: In Pursuit of Confident Sub-kJ/mol Predictions J. Chem. Phys. 2006, 125, 144108 10.1063/1.2348881
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 144108
-
-
Karton, A.1
Rabinovich, E.2
Martin, J.M.L.3
Ruscic, B.4
-
10
-
-
84866512446
-
Further Benchmarks of a Composite, Convergent, Statistically Calibrated Coupled-Cluster-Based Approach for Thermochemical and Spectroscopic Studies
-
Feller, D.; Peterson, K. A.; Dixon, D. A. Further Benchmarks of a Composite, Convergent, Statistically Calibrated Coupled-Cluster-Based Approach for Thermochemical and Spectroscopic Studies Mol. Phys. 2012, 110, 2381-2399 10.1080/00268976.2012.684897
-
(2012)
Mol. Phys.
, vol.110
, pp. 2381-2399
-
-
Feller, D.1
Peterson, K.A.2
Dixon, D.A.3
-
11
-
-
84866508548
-
A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions across the Periodic Table
-
In; Elsevier: The Netherlands
-
Dixon, D. A.; Feller, D.; Peterson, K. A. A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions across the Periodic Table. In Annual Reports in Computational Chemistry; Elsevier: The Netherlands, 2012; Vol. 8.
-
(2012)
Annual Reports in Computational Chemistry
, vol.8
-
-
Dixon, D.A.1
Feller, D.2
Peterson, K.A.3
-
12
-
-
84918843375
-
Simplified Wave Function Models in Thermochemical Protocols Based on Bond Separation Reactions
-
Bakowies, D. Simplified Wave Function Models in Thermochemical Protocols Based on Bond Separation Reactions J. Phys. Chem. A 2014, 118, 11811-11827 10.1021/jp510249v
-
(2014)
J. Phys. Chem. A
, vol.118
, pp. 11811-11827
-
-
Bakowies, D.1
-
14
-
-
33846353814
-
Quantum Chemical Study of the Structure and Thermochemistry of the Five-Membered Nitrogen-Containing Heterocycles and Their Anions and Radicals
-
da Silva, G.; Moore, E. E.; Bozzelli, J. W. Quantum Chemical Study of the Structure and Thermochemistry of the Five-Membered Nitrogen-Containing Heterocycles and Their Anions and Radicals J. Phys. Chem. A 2006, 110, 13979-13988 10.1021/jp065150w
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 13979-13988
-
-
Da Silva, G.1
Moore, E.E.2
Bozzelli, J.W.3
-
15
-
-
53849127174
-
Thermochemical Properties and Group Values for Nitrogen-Containing Molecules
-
Ashcraft, R. W.; Green, W. H. Thermochemical Properties and Group Values for Nitrogen-Containing Molecules J. Phys. Chem. A 2008, 112, 9144-9152 10.1021/jp803759m
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 9144-9152
-
-
Ashcraft, R.W.1
Green, W.H.2
-
16
-
-
84856748005
-
Theoretical Thermochemistry: Enthalpies of Formation of a Set of Nitrogen-Containing Compounds
-
He, X.; Zhang, J.; Gao, H. Theoretical Thermochemistry: Enthalpies of Formation of a Set of Nitrogen-Containing Compounds Int. J. Quantum Chem. 2012, 112, 1688-1700 10.1002/qua.23163
-
(2012)
Int. J. Quantum Chem.
, vol.112
, pp. 1688-1700
-
-
He, X.1
Zhang, J.2
Gao, H.3
-
17
-
-
84881425663
-
Accurate Prediction of Enthalpies of Formation of Organic Azides by Combining G4 Theory Calculations with an Isodesmic Reaction Scheme
-
Dorofeeva, O. V.; Ryzhova, O. N.; Suntsova, M. A. Accurate Prediction of Enthalpies of Formation of Organic Azides by Combining G4 Theory Calculations with an Isodesmic Reaction Scheme J. Phys. Chem. A 2013, 117, 6835-6845 10.1021/jp404484q
-
(2013)
J. Phys. Chem. A
, vol.117
, pp. 6835-6845
-
-
Dorofeeva, O.V.1
Ryzhova, O.N.2
Suntsova, M.A.3
-
18
-
-
84937119294
-
Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: A Litmus Test for Cost-Effective Molecular Formation Enthalpies
-
Simmie, J. M.; Somers, K. P. Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: a Litmus Test for Cost-Effective Molecular Formation Enthalpies J. Phys. Chem. A 2015, 119, 7235-7246 10.1021/jp511403a
-
(2015)
J. Phys. Chem. A
, vol.119
, pp. 7235-7246
-
-
Simmie, J.M.1
Somers, K.P.2
-
19
-
-
84939602069
-
Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: Formation Enthalpies of Radicals
-
Somers, K. P.; Simmie, J. M. Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: Formation Enthalpies of Radicals J. Phys. Chem. A 2015, 119, 8922 10.1021/acs.jpca.5b05448
-
(2015)
J. Phys. Chem. A
, vol.119
, pp. 8922
-
-
Somers, K.P.1
Simmie, J.M.2
-
20
-
-
9144239375
-
Introduction to Active Thermochemical Tables: Several "key" Enthalpies of Formation Revisited
-
Ruscic, B.; Pinzon, R. E.; Morton, M. L.; von Laszevski, G.; Bittner, S. J.; Nijsure, S. G.; Amin, K. A.; Minkoff, M.; Wagner, A. F. Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited J. Phys. Chem. A 2004, 108, 9979-9997 10.1021/jp047912y
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 9979-9997
-
-
Ruscic, B.1
Pinzon, R.E.2
Morton, M.L.3
Von Laszevski, G.4
Bittner, S.J.5
Nijsure, S.G.6
Amin, K.A.7
Minkoff, M.8
Wagner, A.F.9
-
21
-
-
24644499597
-
Active Thermochemical Tables: Thermochemistry for the 21st Century
-
Ruscic, B.; Pinzon, R. E.; von Laszewski, G.; Kodeboyina, D.; Burcat, A.; Leahy, D.; Montoy, D.; Wagner, A. F. Active Thermochemical Tables: Thermochemistry for the 21st Century J. Phys.: Conf. Ser. 2005, 16, 561-570 10.1088/1742-6596/16/1/078
-
(2005)
J. Phys.: Conf. Ser.
, vol.16
, pp. 561-570
-
-
Ruscic, B.1
Pinzon, R.E.2
Von Laszewski, G.3
Kodeboyina, D.4
Burcat, A.5
Leahy, D.6
Montoy, D.7
Wagner, A.F.8
-
23
-
-
84889086709
-
The Gas Phase Enthalpies of Formation of Hydrazine, Its Methylated Derivatives, and the Corresponding Values for Ammonia and Its Methylated Derivatives
-
Notario, R.; Klapötke, T. M.; Liebman, J. F. The Gas Phase Enthalpies of Formation of Hydrazine, Its Methylated Derivatives, and the Corresponding Values for Ammonia and Its Methylated Derivatives Struct. Chem. 2013, 24, 1817-1819 10.1007/s11224-013-0235-z
-
(2013)
Struct. Chem.
, vol.24
, pp. 1817-1819
-
-
Notario, R.1
Klapötke, T.M.2
Liebman, J.F.3
-
24
-
-
84908018063
-
Use of G4 Theory for the Assessment of Inaccuracies in Experimental Enthalpies of Formation of Aliphatic Nitro Compounds and Nitramines
-
Suntsova, M. A.; Dorofeeva, O. V. Use of G4 Theory for the Assessment of Inaccuracies in Experimental Enthalpies of Formation of Aliphatic Nitro Compounds and Nitramines J. Chem. Eng. Data 2014, 59, 2813-2826 10.1021/je500440y
-
(2014)
J. Chem. Eng. Data
, vol.59
, pp. 2813-2826
-
-
Suntsova, M.A.1
Dorofeeva, O.V.2
-
25
-
-
0006012501
-
A Complete Basis Set Model Chemistry. VII. Use of the Minimum Population Localization Method
-
Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. A Complete Basis Set Model Chemistry. VII. Use of the Minimum Population Localization Method J. Chem. Phys. 2000, 112, 6532-6542 10.1063/1.481224
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 6532-6542
-
-
Montgomery, J.A.1
Frisch, M.J.2
Ochterski, J.W.3
Petersson, G.A.4
-
26
-
-
0038269037
-
A Complete Basis Set Model Chemistry 0.5. Extensions to Six or More Heavy Atoms
-
Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A. A Complete Basis Set Model Chemistry 0.5. Extensions to Six or More Heavy Atoms J. Chem. Phys. 1996, 104, 2598-2619 10.1063/1.470985
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 2598-2619
-
-
Ochterski, J.W.1
Petersson, G.A.2
Montgomery, J.A.3
-
27
-
-
0012154673
-
Gaussian-3 (G3) Theory for Molecules Containing First and Second-Row Atoms
-
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. Gaussian-3 (G3) Theory for Molecules Containing First and Second-Row Atoms J. Chem. Phys. 1998, 109, 7764-7776 10.1063/1.477422
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 7764-7776
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Rassolov, V.4
Pople, J.A.5
-
28
-
-
33847679988
-
Gaussian-4 Theory
-
Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. Gaussian-4 Theory J. Chem. Phys. 2007, 126, 084108 10.1063/1.2436888
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 084108
-
-
Curtiss, L.A.1
Redfern, P.C.2
Raghavachari, K.3
-
29
-
-
70450206724
-
-
et al. Revision D.01; Gaussian, Inc: Wallingford, CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A. et al., Gaussian 09, Revision D.01; Gaussian, Inc: Wallingford, CT, 2009.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
-
30
-
-
78650361272
-
5NO by Threshold Photoelectron Photoion Coincidence and Active Thermochemical Tables Analysis
-
5NO by Threshold Photoelectron Photoion Coincidence and Active Thermochemical Tables Analysis J. Phys. Chem. A 2010, 114, 13134-13145 10.1021/jp107561s
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 13134-13145
-
-
Stevens, W.R.1
Ruscic, B.2
Baer, T.3
-
31
-
-
84937867128
-
Communication: The Performance of Non-Iterative Coupled Cluster Quadruples Models
-
Eriksen, J. J.; Matthews, D. A.; Jorgensen, P.; Gauss, J. Communication: The Performance of Non-Iterative Coupled Cluster Quadruples Models J. Chem. Phys. 2015, 143, 041101 10.1063/1.4927247
-
(2015)
J. Chem. Phys.
, vol.143
, pp. 041101
-
-
Eriksen, J.J.1
Matthews, D.A.2
Jorgensen, P.3
Gauss, J.4
-
32
-
-
84990713479
-
A Diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods
-
Lee, T. J.; Taylor, P. R. A Diagnostic for Determining the Quality of Single-Reference Electron Correlation Methods Int. J. Quantum Chem. 1989, 36, 199-207 10.1002/qua.560360824
-
(1989)
Int. J. Quantum Chem.
, vol.36
, pp. 199-207
-
-
Lee, T.J.1
Taylor, P.R.2
-
33
-
-
84890104948
-
Detection and Structure of HOON: Microwave Spectroscopy Reveals an O-O Bond Exceeding 1.9 Å
-
Crabtree, K. N.; Talipov, M. R.; Martinez, O., Jr.; OConnor, G. D.; Khursan, S. L.; McCarthy, M. C. Detection and Structure of HOON: Microwave Spectroscopy Reveals an O-O Bond Exceeding 1.9 Å Science 2013, 342, 1354-1357 10.1126/science.1244180
-
(2013)
Science
, vol.342
, pp. 1354-1357
-
-
Crabtree, K.N.1
Talipov, M.R.2
Martinez, O.3
O'Connor, G.D.4
Khursan, S.L.5
McCarthy, M.C.6
-
34
-
-
0000464312
-
The Hindered Rotor Density of States Interpolation Function (Vol 106, Pg 6675, 1997)
-
McClurg, R. B.; Flagan, R. C.; Goddard, W. A., III The Hindered Rotor Density of States Interpolation Function (Vol 106, Pg 6675, 1997) J. Chem. Phys. 1999, 111, U2-U2 10.1063/1.473664
-
(1999)
J. Chem. Phys.
, vol.111
, pp. U2-U2
-
-
McClurg, R.B.1
Flagan, R.C.2
Goddard, W.A.3
-
35
-
-
0000464312
-
Comment on "the Hindered Rotor Density-of-States Interpolation Function
-
McClurg, R. B. Comment on "the Hindered Rotor Density-of-States Interpolation Function J. Chem. Phys. 1997, 106, 6675 10.1063/1.480272
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 6675
-
-
McClurg, R.B.1
-
36
-
-
0038632692
-
The Hindered Rotor Density-of-States
-
the Hindered Rotor Density-of-States. J. Chem. Phys. 1998, 108, 1748. 10.1063/1.475547
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 1748
-
-
-
37
-
-
0348139492
-
-
J. Chem. Phys. 1999, 111, 7163-7164.10.1063/1.480272
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 7163-7164
-
-
-
38
-
-
0032495626
-
Identification and Treatment of Internal Rotation in Normal Mode Vibrational Analysis
-
Ayala, P. Y.; Schlegel, H. B. Identification and Treatment of Internal Rotation in Normal Mode Vibrational Analysis J. Chem. Phys. 1998, 108, 2314-2325 10.1063/1.475616
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 2314-2325
-
-
Ayala, P.Y.1
Schlegel, H.B.2
-
39
-
-
0038632692
-
The Hindered Rotor Density-of-States
-
McClurg, R. B. The Hindered Rotor Density-of-States J. Chem. Phys. 1998, 108, 1748-1749 10.1063/1.475547
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 1748-1749
-
-
McClurg, R.B.1
-
40
-
-
0000464312
-
The Hindered Rotor Density-of-States Interpolation Function
-
McClurg, R. B.; Flagan, R. C.; Goddard, W. A., III The Hindered Rotor Density-of-States Interpolation Function J. Chem. Phys. 1997, 106, 6675-6680 10.1063/1.473664
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 6675-6680
-
-
McClurg, R.B.1
Flagan, R.C.2
Goddard, W.A.3
-
41
-
-
84897608794
-
Accurate Atomization Energies from Combining Coupled-Cluster Computations with Interference-Corrected Explicitly Correlated Second-Order Perturbation Theory
-
Vogiatzis, K. D.; Haunschild, R.; Klopper, W. Accurate Atomization Energies from Combining Coupled-Cluster Computations with Interference-Corrected Explicitly Correlated Second-Order Perturbation Theory Theor. Chem. Acc. 2014, 133, 1-12 10.1007/s00214-014-1446-0
-
(2014)
Theor. Chem. Acc.
, vol.133
, pp. 1-12
-
-
Vogiatzis, K.D.1
Haunschild, R.2
Klopper, W.3
-
42
-
-
84929179454
-
W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol-1 Accuracy
-
Chan, B.; Radom, L. W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol-1 Accuracy J. Chem. Theory Comput. 2015, 11, 2109-2119 10.1021/acs.jctc.5b00135
-
(2015)
J. Chem. Theory Comput.
, vol.11
, pp. 2109-2119
-
-
Chan, B.1
Radom, L.2
-
43
-
-
0000109748
-
Assessment of Gaussian-2 and Density Functional Theories for the Computation of Enthalpies of Formation
-
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. Assessment of Gaussian-2 and Density Functional Theories for the Computation of Enthalpies of Formation J. Chem. Phys. 1997, 106, 1063-1079 10.1063/1.473182
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 1063-1079
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
44
-
-
80052252255
-
W4-11: A High-Confidence Benchmark Dataset for Computational Thermochemistry Derived from First-Principles W4 Data
-
Karton, A.; Daon, S.; Martin, J. M. L. W4-11: A High-Confidence Benchmark Dataset for Computational Thermochemistry Derived from First-Principles W4 Data Chem. Phys. Lett. 2011, 510, 165-178 10.1016/j.cplett.2011.05.007
-
(2011)
Chem. Phys. Lett.
, vol.510
, pp. 165-178
-
-
Karton, A.1
Daon, S.2
Martin, J.M.L.3
-
45
-
-
59349116467
-
Atomization Energies from Coupled-Cluster Calculations Augmented with Explicitly-Correlated Perturbation Theory
-
Klopper, W.; Ruscic, B.; Tew, D. P.; Bischoff, F. A.; Wolfsegger, S. Atomization Energies from Coupled-Cluster Calculations Augmented with Explicitly-Correlated Perturbation Theory Chem. Phys. 2009, 356, 14-24 10.1016/j.chemphys.2008.11.013
-
(2009)
Chem. Phys.
, vol.356
, pp. 14-24
-
-
Klopper, W.1
Ruscic, B.2
Tew, D.P.3
Bischoff, F.A.4
Wolfsegger, S.5
-
47
-
-
24144464486
-
Internal Rotation in Peroxynitrous Acid (HOONO)
-
McGrath, M. P.; Rowland, F. S. Internal Rotation in Peroxynitrous Acid (HOONO) J. Chem. Phys. 2005, 122, 134312 10.1063/1.1867435
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 134312
-
-
McGrath, M.P.1
Rowland, F.S.2
-
48
-
-
73949160656
-
Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory
-
Barnes, E. C.; Petersson, G. A.; Montgomery, J. A.; Frisch, M. J.; Martin, J. M. L. Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory J. Chem. Theory Comput. 2009, 5, 2687-2693 10.1021/ct900260g
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 2687-2693
-
-
Barnes, E.C.1
Petersson, G.A.2
Montgomery, J.A.3
Frisch, M.J.4
Martin, J.M.L.5
-
49
-
-
0032884749
-
Measuring Agreement in Method Comparison Studies
-
Bland, J. M.; Altman, D. G. Measuring Agreement in Method Comparison Studies Stat. Methods Med. Res. 1999, 8, 135-160 10.1191/096228099673819272
-
(1999)
Stat. Methods Med. Res.
, vol.8
, pp. 135-160
-
-
Bland, J.M.1
Altman, D.G.2
-
50
-
-
0005191134
-
The Heats of Combustion of some Nitrogen Compounds and the Apparent Energy of the N-N bond
-
Cole, L. G.; Gilbert, E. C. The Heats of Combustion of some Nitrogen Compounds and the Apparent Energy of the N-N bond J. Am. Chem. Soc. 1951, 73, 5423-5427 10.1021/ja01155a120
-
(1951)
J. Am. Chem. Soc.
, vol.73
, pp. 5423-5427
-
-
Cole, L.G.1
Gilbert, E.C.2
-
52
-
-
0000626886
-
NIST-JANAF Thermochemical Tables
-
4 th ed. Amer. Inst. Phys. and Amer. Chem. Soc. New York
-
Chase, M. W., Jr. NIST-JANAF Thermochemical Tables, 4 th ed.; J. Phys. Chem. Ref. Data Monogr.; Amer. Inst. Phys. and Amer. Chem. Soc.: New York, 1998; Vol. 9.
-
(1998)
J. Phys. Chem. Ref. Data Monogr.
, vol.9
-
-
Chase, M.W.1
-
53
-
-
20844450273
-
Studies on Hydrazine: The Heat of Formation of Hydrazine and of Hydrazine Hydrate
-
Hughes, A. M.; Corruccini, R. J.; Gilbert, E. C. Studies on Hydrazine: The Heat of Formation of Hydrazine and of Hydrazine Hydrate J. Am. Chem. Soc. 1939, 61, 2639-2642 10.1021/ja01265a019
-
(1939)
J. Am. Chem. Soc.
, vol.61
, pp. 2639-2642
-
-
Hughes, A.M.1
Corruccini, R.J.2
Gilbert, E.C.3
-
54
-
-
1642568779
-
DFT and G2MP2 Calculations of the N-N Bond Dissociation Enthalpies and Enthalpies of Formation of Hydrazine, Monomethylhydrazine and Symmetrical and Unsymmetrical Dimethylhydrazine
-
Bohn, M. A.; Klapötke, T. M. DFT and G2MP2 Calculations of the N-N Bond Dissociation Enthalpies and Enthalpies of Formation of Hydrazine, Monomethylhydrazine and Symmetrical and Unsymmetrical Dimethylhydrazine Zeit. Naturforsch. 2004, 59, 148-152
-
(2004)
Zeit. Naturforsch.
, vol.59
, pp. 148-152
-
-
Bohn, M.A.1
Klapötke, T.M.2
-
55
-
-
78049329873
-
Dissociation of Energy-Selected 1,1-Dimethylhydrazine Ions
-
Gengeliczki, Z.; Borkar, S. N.; Sztaray, B. Dissociation of Energy-Selected 1,1-Dimethylhydrazine Ions J. Phys. Chem. A 2010, 114, 6103-6110 10.1021/jp1017604
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 6103-6110
-
-
Gengeliczki, Z.1
Borkar, S.N.2
Sztaray, B.3
-
58
-
-
0003780688
-
-
2 nd ed. Chapman & Hall: London, U.K
-
Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermochemical Data of Organic Compounds, 2 nd ed.; Chapman & Hall: London, U.K., 1986.
-
(1986)
Thermochemical Data of Organic Compounds
-
-
Pedley, J.B.1
Naylor, R.D.2
Kirby, S.P.3
-
59
-
-
0000277010
-
The NBS Tables of Chemical Thermodynamic Properties - Selected Values for Inorganic and C-1 and C-2 Organic-Substances in 1:SI Units
-
Wagman, D. D.; Evans, W. H.; Parker, V. B.; Schumm, R. H.; Halow, I.; Bailey, S. M.; Churney, K. L.; Nuttall, R. L. The NBS Tables of Chemical Thermodynamic Properties-Selected Values for Inorganic and C-1 and C-2 Organic-Substances in 1:SI Units J. Phys. Chem. Ref. Data 1982, 11, 1
-
(1982)
J. Phys. Chem. Ref. Data
, vol.11
, pp. 1
-
-
Wagman, D.D.1
Evans, W.H.2
Parker, V.B.3
Schumm, R.H.4
Halow, I.5
Bailey, S.M.6
Churney, K.L.7
Nuttall, R.L.8
-
60
-
-
78449276754
-
Prediction of Thermochemical Properties for Gaseous Ammonia Oxide
-
Wang, Q.; Mannan, M. S. Prediction of Thermochemical Properties for Gaseous Ammonia Oxide J. Chem. Eng. Data 2010, 55, 5128-5132 10.1021/je1006899
-
(2010)
J. Chem. Eng. Data
, vol.55
, pp. 5128-5132
-
-
Wang, Q.1
Mannan, M.S.2
-
62
-
-
33748086600
-
The Heats of Combustion of the Methyl-Substituted Hydrazines and Some Observations on the Burning of Volatile Liquids
-
Aston, J. G.; Rock, E. J.; Isserow, S. The Heats of Combustion of the Methyl-Substituted Hydrazines and Some Observations on the Burning of Volatile Liquids J. Am. Chem. Soc. 1952, 74, 2484-6 10.1021/ja01130a010
-
(1952)
J. Am. Chem. Soc.
, vol.74
, pp. 2484-2486
-
-
Aston, J.G.1
Rock, E.J.2
Isserow, S.3
-
63
-
-
0000382284
-
2, Using Accurate Computed Structures and Anharmonic Force Fields
-
2, Using Accurate Computed Structures and Anharmonic Force Fields Mol. Phys. 1999, 96, 681-692 10.1080/00268979909483004
-
(1999)
Mol. Phys.
, vol.96
, pp. 681-692
-
-
Martin, J.M.L.1
Taylor, P.R.2
-
64
-
-
84945256862
-
-
Personal communication 21 Sept
-
Personal communication 21 Sept 2015.
-
(2015)
-
-
-
65
-
-
0003300462
-
Enthalpies of Combustion and Formation of Acetonitrile
-
An, X.; Mansson, M. Enthalpies of Combustion and Formation of Acetonitrile J. Chem. Thermodyn. 1983, 15, 287-293 10.1016/0021-9614(83)90121-0
-
(1983)
J. Chem. Thermodyn.
, vol.15
, pp. 287-293
-
-
An, X.1
Mansson, M.2
-
66
-
-
0001097574
-
Thermochemistry of Strained-ring Bridgehead Nitriles and Esters
-
Baldt, J. H., Jr.; Hall, H. K. K. Thermochemistry of Strained-ring Bridgehead Nitriles and Esters J. Am. Chem. Soc. 1971, 93, 140-145 10.1021/ja00730a025
-
(1971)
J. Am. Chem. Soc.
, vol.93
, pp. 140-145
-
-
Baldt, J.H.1
Hall, H.K.K.2
-
67
-
-
84889090343
-
Pushing and Pulling Electrons: The Effect on the Heat of Formation of Trifluoromethyl Compounds
-
Bartmess, J. E.; Liebman, J. Pushing and Pulling Electrons: The Effect on the Heat of Formation of Trifluoromethyl Compounds Struct. Chem. 2013, 24, 2035-2045 10.1007/s11224-013-0296-z
-
(2013)
Struct. Chem.
, vol.24
, pp. 2035-2045
-
-
Bartmess, J.E.1
Liebman, J.2
-
68
-
-
0003176264
-
The Enthalpy of Isomerisation of Methyl Isocyanide
-
Baghal-Vayjooee, M. H.; Collister, J. L.; Pritchard, H. O. The Enthalpy of Isomerisation of Methyl Isocyanide Can. J. Chem. 1977, 55, 2634-2636 10.1139/v77-366
-
(1977)
Can. J. Chem.
, vol.55
, pp. 2634-2636
-
-
Baghal-Vayjooee, M.H.1
Collister, J.L.2
Pritchard, H.O.3
-
69
-
-
79954445311
-
Theoretical Studies of Furoxan-Based Energetic Nitrogen-Rich Compounds
-
Zhu, W. H.; Zhang, C. C.; Wei, T.; Xiao, H. M. Theoretical Studies of Furoxan-Based Energetic Nitrogen-Rich Compounds Struct. Chem. 2011, 22, 149-159 10.1007/s11224-010-9696-5
-
(2011)
Struct. Chem.
, vol.22
, pp. 149-159
-
-
Zhu, W.H.1
Zhang, C.C.2
Wei, T.3
Xiao, H.M.4
-
70
-
-
0343135763
-
The Heat of Formation of Methyl Nitrate
-
Ray, J. D.; Ogg, R. A. The Heat of Formation of Methyl Nitrate J. Phys. Chem. 1959, 63, 1522-1523 10.1021/j150579a054
-
(1959)
J. Phys. Chem.
, vol.63
, pp. 1522-1523
-
-
Ray, J.D.1
Ogg, R.A.2
-
72
-
-
46749117521
-
2, and Nitrite, RONO, Organic Compounds
-
2, and Nitrite, RONO, Organic Compounds J. Phys. Chem. A 2008, 112, 3172-3185 10.1021/jp710960u
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 3172-3185
-
-
Asatryan, R.1
Bozzelli, J.W.2
Simmie, J.M.3
-
74
-
-
0039838613
-
2C-N(H)-O. Preparation in the Gas Phase and Characterization by Variable-Time Neutralization-Reionization Mass Spectrometry, and Ab Initio and Density Functional Theory Calculations
-
2C-N(H)-O. Preparation in the Gas Phase and Characterization by Variable-Time Neutralization-Reionization Mass Spectrometry, and Ab Initio and Density Functional Theory Calculations J. Am. Chem. Soc. 2000, 122, 525-531 10.1021/ja993234v
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 525-531
-
-
Polášek, M.1
Tureček, F.2
-
75
-
-
84961976226
-
Formaldehyde Oxime Nitrosomethane Tautomerism
-
Long, J. A.; Harris, N. J.; Lammertsma, K. Formaldehyde Oxime Nitrosomethane Tautomerism J. Org. Chem. 2001, 66, 6762-6767 10.1021/jo010671v
-
(2001)
J. Org. Chem.
, vol.66
, pp. 6762-6767
-
-
Long, J.A.1
Harris, N.J.2
Lammertsma, K.3
-
76
-
-
77956259960
-
Isomerization of Nitrosomethane to Formaldoxime: Energies, Geometries, and Frequencies from the Parametric Variational Two-Electron Reduced-Density-Matrix Method
-
DePrince, A. E., III; Mazziotti, D. A. Isomerization of Nitrosomethane to Formaldoxime: Energies, Geometries, and Frequencies from the Parametric Variational Two-Electron Reduced-Density-Matrix Method J. Chem. Phys. 2010, 133, 034112 10.1063/1.3458641
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 034112
-
-
DePrince, A.E.1
Mazziotti, D.A.2
-
77
-
-
77950371537
-
Computational Calculation of Heat of Formation for a Series of Substituted Furan Derivatives by DFT Methods
-
Li, S.; Zhang, J.; Gao, H.; Zhou, W.; Zhou, Z. Computational Calculation of Heat of Formation for a Series of Substituted Furan Derivatives by DFT Methods J. Mol. Struct.: THEOCHEM 2010, 948, 108-110 10.1016/j.theochem.2010.02.012
-
(2010)
J. Mol. Struct.: THEOCHEM
, vol.948
, pp. 108-110
-
-
Li, S.1
Zhang, J.2
Gao, H.3
Zhou, W.4
Zhou, Z.5
-
78
-
-
34250244551
-
Thermochemical Properties of α-Nitro Derivatives of Furan
-
Balepin, A. A.; Lebedev, V. P.; Kuznetsova, A. A.; Venter, K. K.; Trushule, M. A.; Lolya, D. O.; Lebedev, Yu. A. Thermochemical Properties of α-Nitro Derivatives of Furan Bull. Acad. Sci. USSR, Div. Chem. Sci. 1980, 29, 601-604 10.1007/BF00961611
-
(1980)
Bull. Acad. Sci. USSR, Div. Chem. Sci.
, vol.29
, pp. 601-604
-
-
Balepin, A.A.1
Lebedev, V.P.2
Kuznetsova, A.A.3
Venter, K.K.4
Trushule, M.A.5
Lolya, D.O.6
Lebedev, Yu.A.7
-
79
-
-
84938903546
-
Benchmark Thermochemistry of N-Methylaniline
-
Emelyanenko, V. N.; Pimerzin, A. A.; Turovtsev, V. V.; Verevkin, S. P. Benchmark Thermochemistry of N-Methylaniline J. Phys. Chem. A 2015, 119, 2142-2152 10.1021/jp5129854
-
(2015)
J. Phys. Chem. A
, vol.119
, pp. 2142-2152
-
-
Emelyanenko, V.N.1
Pimerzin, A.A.2
Turovtsev, V.V.3
Verevkin, S.P.4
-
80
-
-
0040257649
-
Standard Enthalpies of Combustion and Vaporization of N,N′-Dimethylaniline
-
Furukawa, J.; Sakiyama, M.; Seki, S.; Saito, Y.; Kusano, K. Standard Enthalpies of Combustion and Vaporization of N,N′-Dimethylaniline Bull. Chem. Soc. Jpn. 1982, 55, 3329-3330 10.1246/bcsj.55.3329
-
(1982)
Bull. Chem. Soc. Jpn.
, vol.55
, pp. 3329-3330
-
-
Furukawa, J.1
Sakiyama, M.2
Seki, S.3
Saito, Y.4
Kusano, K.5
-
81
-
-
84871738935
-
A Robust Link between the Thermochemistry of Urea and Isocyanic Acid by Dissociative Photoionization
-
Bodi, A.; Hemberger, P.; Gerber, T. A Robust Link between the Thermochemistry of Urea and Isocyanic Acid by Dissociative Photoionization J. Chem. Thermodyn. 2013, 58, 292-299 10.1016/j.jct.2012.11.013
-
(2013)
J. Chem. Thermodyn.
, vol.58
, pp. 292-299
-
-
Bodi, A.1
Hemberger, P.2
Gerber, T.3
-
82
-
-
80955132283
-
Thermochemical Properties of Formamide Revisited: New Experiment and Quantum Mechanical Calculations
-
Emelyanenko, V. N.; Verevkin, S. P.; Varfolomeev, M. A.; Turovtsev, V. V.; Orlov, Y. D. Thermochemical Properties of Formamide Revisited: New Experiment and Quantum Mechanical Calculations J. Chem. Eng. Data 2011, 56, 4183-4187 10.1021/je200683f
-
(2011)
J. Chem. Eng. Data
, vol.56
, pp. 4183-4187
-
-
Emelyanenko, V.N.1
Verevkin, S.P.2
Varfolomeev, M.A.3
Turovtsev, V.V.4
Orlov, Y.D.5
-
83
-
-
70350406223
-
Ab Initio Thermochemistry with High-Level isodesmic Corrections: Validation of the ATOMIC Protocol for a Large Set of Compounds with First-Row Atoms (H, C, N, O, F)
-
Bakowies, D. Ab Initio Thermochemistry with High-Level isodesmic Corrections: Validation of the ATOMIC Protocol for a Large Set of Compounds with First-Row Atoms (H, C, N, O, F) J. Phys. Chem. A 2009, 113, 11517-11534 10.1021/jp9027782
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 11517-11534
-
-
Bakowies, D.1
-
84
-
-
0001412909
-
Enthalpies of Combustion of Ethanamide, Propanamide, and Butanamide
-
Barnes, D. S.; Pilcher, G. Enthalpies of Combustion of Ethanamide, Propanamide, and Butanamide J. Chem. Thermodyn. 1975, 7, 377-382 10.1016/0021-9614(75)90176-7
-
(1975)
J. Chem. Thermodyn.
, vol.7
, pp. 377-382
-
-
Barnes, D.S.1
Pilcher, G.2
-
85
-
-
0343120885
-
The Thermodynamic Properties of N-Methylformamide
-
Ushakov, V. S.; Sedov, S. M.; Knyazev, B. A.; Kuchkaev, B. I. The Thermodynamic Properties of N-Methylformamide Zh. Fiz. Khim. 1996, 70, 1573-1577
-
(1996)
Zh. Fiz. Khim.
, vol.70
, pp. 1573-1577
-
-
Ushakov, V.S.1
Sedov, S.M.2
Knyazev, B.A.3
Kuchkaev, B.I.4
-
86
-
-
0000052047
-
Thermodynamique de Substances Azotees. IX. Etude Thermochimique de la Benzamide. Comparaison des Grandeurs Energetiques Liees a la Structure de Quelques Amides et Thioamides
-
Gomez, L. A. T.; Sabbah, R. Thermodynamique De Substances Azotees. IX. Etude Thermochimique De La Benzamide. Comparaison Des Grandeurs Energetiques Liees a La Structure De Quelques Amides et Thioamides Thermochim. Acta 1982, 58, 311-315 10.1016/0040-6031(82)87105-0
-
(1982)
Thermochim. Acta
, vol.58
, pp. 311-315
-
-
Gomez, L.A.T.1
Sabbah, R.2
-
87
-
-
84861662448
-
Amide Bond Dissociation Enthalpies: Effect of Substitution on N-C Bond Strength
-
Marochkin, I. I.; Dorofeeva, O. V. Amide Bond Dissociation Enthalpies: Effect of Substitution on N-C Bond Strength Comput. Theor. Chem. 2012, 991, 182-191 10.1016/j.comptc.2012.04.018
-
(2012)
Comput. Theor. Chem.
, vol.991
, pp. 182-191
-
-
Marochkin, I.I.1
Dorofeeva, O.V.2
-
88
-
-
84945290409
-
-
Ideal Gas Thermochemical Database with updates from Active Thermochemical Tables; 11 January 2014. mirrored at http://garfield.chem.elte.hu/Burcat/burcat.html; 11 January
-
Goos, E.; Burcat, A.; Ruscic, B. Ideal Gas Thermochemical Database with updates from Active Thermochemical Tables http://burcat.technion.ac.il/dir/; 11 January 2014. mirrored at http://garfield.chem.elte.hu/Burcat/burcat.html; 11 January 2014.
-
(2014)
-
-
Goos, E.1
Burcat, A.2
Ruscic, B.3
-
89
-
-
77953552913
-
Bond Energies and Formation Enthalpies of Mono- and Polyradicals in Nitroalkanes 1. Nitromethanes
-
Miroshnichenko, E. A.; Konkova, T. S.; Inozemtsev, Y. O.; Vorobeva, V. P.; Matyushin, Y. N.; Shevelev, S. A. Bond Energies and Formation Enthalpies of Mono- and Polyradicals in Nitroalkanes 1. Nitromethanes Russ. Chem. Bull. 2009, 58, 772-776 10.1007/s11172-009-0093-4
-
(2009)
Russ. Chem. Bull.
, vol.58
, pp. 772-776
-
-
Miroshnichenko, E.A.1
Konkova, T.S.2
Inozemtsev, Y.O.3
Vorobeva, V.P.4
Matyushin, Y.N.5
Shevelev, S.A.6
-
90
-
-
79953772707
-
High-Accuracy Theoretical Thermochemistry of Atmospherically Important Nitrogen Oxide Derivatives
-
Szakács, P.; Csontos, J.; Das, S.; Kállay, M. High-Accuracy Theoretical Thermochemistry of Atmospherically Important Nitrogen Oxide Derivatives J. Phys. Chem. A 2011, 115, 3144-3153 10.1021/jp112116x
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 3144-3153
-
-
Szakács, P.1
Csontos, J.2
Das, S.3
Kállay, M.4
-
91
-
-
84937111318
-
Thermal Dissociation and Roaming Isomerization of Nitromethane: Experiment and Theory
-
Annesley, C. J.; Randazzo, J. B.; Klippenstein, S. J.; Harding, L. B.; Jasper, A. W.; Georgievskii, Y.; Ruscic, B.; Tranter, R. S. Thermal Dissociation and Roaming Isomerization of Nitromethane: Experiment and Theory J. Phys. Chem. A 2015, 119, 7872 10.1021/acs.jpca.5b01563
-
(2015)
J. Phys. Chem. A
, vol.119
, pp. 7872
-
-
Annesley, C.J.1
Randazzo, J.B.2
Klippenstein, S.J.3
Harding, L.B.4
Jasper, A.W.5
Georgievskii, Y.6
Ruscic, B.7
Tranter, R.S.8
-
92
-
-
33751101207
-
Standard Enthalpy of Formation of Nitrobenzene
-
Lebedeva, N. D.; Katin, Y. A.; Akhmedova, G. Y. Standard Enthalpy of Formation of Nitrobenzene Russ. J. Phys. Chem. (Engl. Transl.) 1971, 45, 1192-1193
-
(1971)
Russ. J. Phys. Chem. (Engl. Transl.)
, vol.45
, pp. 1192-1193
-
-
Lebedeva, N.D.1
Katin, Y.A.2
Akhmedova, G.Y.3
-
93
-
-
84901240000
-
Enthalpies of Formation of Nitromethane and Nitrobenzene: New Experiments vs Quantum Chemical Calculations
-
Verevkin, S. P.; Emelyanenko, V. N.; Diky, V.; Dorofeeva, O. V. Enthalpies of Formation of Nitromethane and Nitrobenzene: New Experiments vs Quantum Chemical Calculations J. Chem. Thermodyn. 2014, 73, 163-170 10.1016/j.jct.2013.12.013
-
(2014)
J. Chem. Thermodyn.
, vol.73
, pp. 163-170
-
-
Verevkin, S.P.1
Emelyanenko, V.N.2
Diky, V.3
Dorofeeva, O.V.4
-
94
-
-
38149101687
-
Standard Thermodynamic Properties of Nitrobenzene in the Ideal Gas State
-
Dorofeeva, O. V.; Moiseeva, N. F. Standard Thermodynamic Properties of Nitrobenzene in the Ideal Gas State Russ. J. Phys. Chem. A 2008, 82, 136-137 10.1134/S0036024408010226
-
(2008)
Russ. J. Phys. Chem. A
, vol.82
, pp. 136-137
-
-
Dorofeeva, O.V.1
Moiseeva, N.F.2
-
95
-
-
77952288248
-
What Is the Enthalpy of Formation of Acrylonitrile?
-
Notario, R.; Roux, M. V.; Liebman, J. F. What Is the Enthalpy of Formation of Acrylonitrile? Struct. Chem. 2010, 21, 481-484 10.1007/s11224-009-9574-1
-
(2010)
Struct. Chem.
, vol.21
, pp. 481-484
-
-
Notario, R.1
Roux, M.V.2
Liebman, J.F.3
-
96
-
-
0038437895
-
The Enthalpies of Combustion and Formation of Oxazole and Isoxazole
-
McCormick, D. G.; Hamilton, W. S. The Enthalpies of Combustion and Formation of Oxazole and Isoxazole J. Chem. Thermodyn. 1978, 10, 275-278 10.1016/0021-9614(78)90024-1
-
(1978)
J. Chem. Thermodyn.
, vol.10
, pp. 275-278
-
-
McCormick, D.G.1
Hamilton, W.S.2
-
97
-
-
0030282108
-
Thermodynamic Properties and Ideal-gas Enthalpies of Formation for Cyclohexene, Phthalan (2,5-Dihydrobenzo-3,4-Furan), Isoxazole, Octylamine, Dioctylamine, Trioctylamine, Phenyl Isocyanate, and 1,4,5,6-Tetrahydropyrimidine
-
Steele, W. V.; Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A.; Smith, N. K.; Tasker, I. R. Thermodynamic Properties and Ideal-gas Enthalpies of Formation for Cyclohexene, Phthalan (2,5-Dihydrobenzo-3,4-Furan), Isoxazole, Octylamine, Dioctylamine, Trioctylamine, Phenyl Isocyanate, and 1,4,5,6-Tetrahydropyrimidine J. Chem. Eng. Data 1996, 41, 1269-1284 10.1021/je960093t
-
(1996)
J. Chem. Eng. Data
, vol.41
, pp. 1269-1284
-
-
Steele, W.V.1
Chirico, R.D.2
Knipmeyer, S.E.3
Nguyen, A.4
Smith, N.K.5
Tasker, I.R.6
-
98
-
-
0039649677
-
The Second Virial Coefficients of Pyridine and Benzene, and Certain of their Methyl Homologues
-
Andon, R. J. L.; Cox, J. D.; Herington, E. F. G.; Martin, J. F. The Second Virial Coefficients of Pyridine and Benzene, and Certain of their Methyl Homologues Trans. Faraday Soc. 1957, 53, 1074 10.1039/tf9575301074
-
(1957)
Trans. Faraday Soc.
, vol.53
, pp. 1074
-
-
Andon, R.J.L.1
Cox, J.D.2
Herington, E.F.G.3
Martin, J.F.4
-
99
-
-
37049168698
-
The Heats of Combustion of Pyridine and Certain of its Derivatives
-
Cox, J. D.; Challoner, A. R.; Meetham, A. R. The Heats of Combustion of Pyridine and Certain of its Derivatives J. Chem. Soc. 1954, 265-271 10.1039/jr9540000265
-
(1954)
J. Chem. Soc.
, pp. 265-271
-
-
Cox, J.D.1
Challoner, A.R.2
Meetham, A.R.3
-
100
-
-
0000043589
-
Thermodynamics of Nitrogen-Compounds 0.2. Thermochemistry of Aminobenzoic Acids, Pyrimidine, Uracil and Thymine
-
Nabavian, M.; Sabbah, R.; Chastel, R.; Laffitte, M. Thermodynamics of Nitrogen-Compounds 0.2. Thermochemistry of Aminobenzoic Acids, Pyrimidine, Uracil and Thymine J. Chim. Phys. Physico-Chimie Biol. 1977, 74, 115-126
-
(1977)
J. Chim. Phys. Physico-Chimie Biol.
, vol.74
, pp. 115-126
-
-
Nabavian, M.1
Sabbah, R.2
Chastel, R.3
Laffitte, M.4
-
101
-
-
84870823518
-
Rediscovering the Wheel. Thermochemical Analysis of Energetics of the Aromatic Diazines
-
Verevkin, S. P.; Emelyanenko, V. N.; Notario, R.; Roux, M. V.; Chickos, J. S.; Liebman, J. F. Rediscovering the Wheel. Thermochemical Analysis of Energetics of the Aromatic Diazines J. Phys. Chem. Lett. 2012, 3, 3454-3459 10.1021/jz301524c
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 3454-3459
-
-
Verevkin, S.P.1
Emelyanenko, V.N.2
Notario, R.3
Roux, M.V.4
Chickos, J.S.5
Liebman, J.F.6
-
102
-
-
0000255509
-
The Heats of Combustion and Formation of the Three Diazines and their Resonance Energies
-
Tjebbes, J.; Mollberg, R.; Lindberg, B.; McKay, J.; Theander, O.; Flood, H. The Heats of Combustion and Formation of the Three Diazines and their Resonance Energies Acta Chem. Scand. 1962, 16, 916-921 10.3891/acta.chem.scand.16-0916
-
(1962)
Acta Chem. Scand.
, vol.16
, pp. 916-921
-
-
Tjebbes, J.1
Mollberg, R.2
Lindberg, B.3
McKay, J.4
Theander, O.5
Flood, H.6
-
103
-
-
0009874367
-
Pyrrole: Chemical Thermodynamic Properties
-
Scott, D. W.; Berg, W. T.; Hossenlopp, I. A.; Hubbard, W. N.; Messerly, J. F.; Todd, S. S.; Douslin, D. R.; McCullough, J. P.; Waddington, G. Pyrrole: Chemical Thermodynamic Properties J. Phys. Chem. 1967, 71, 2263-2270 10.1021/j100866a046
-
(1967)
J. Phys. Chem.
, vol.71
, pp. 2263-2270
-
-
Scott, D.W.1
Berg, W.T.2
Hossenlopp, I.A.3
Hubbard, W.N.4
Messerly, J.F.5
Todd, S.S.6
Douslin, D.R.7
McCullough, J.P.8
Waddington, G.9
-
104
-
-
33751218381
-
Enthalpies of Formation of some Cyclic Compounds
-
Zaheeruddin, M.; Lodhi, Z. H. Enthalpies of Formation of some Cyclic Compounds Phys. Chem. (Peshawar, Pak.) 1991, 10, 111-118
-
(1991)
Phys. Chem. (Peshawar, Pak.)
, vol.10
, pp. 111-118
-
-
Zaheeruddin, M.1
Lodhi, Z.H.2
-
105
-
-
0000087903
-
Thermodynamic and Spectroscopic Study of Pyrrolidine. I. Thermodynamic Properties in the Solid, Liquid, and Vapor States
-
Hildenbrand, D. L.; Sinke, G. C.; McDonald, R. A.; Kramer, W. R.; Stull, D. R. Thermodynamic and Spectroscopic Study of Pyrrolidine. I. Thermodynamic Properties in the Solid, Liquid, and Vapor States J. Chem. Phys. 1959, 31, 650-654 10.1063/1.1730441
-
(1959)
J. Chem. Phys.
, vol.31
, pp. 650-654
-
-
Hildenbrand, D.L.1
Sinke, G.C.2
McDonald, R.A.3
Kramer, W.R.4
Stull, D.R.5
-
106
-
-
0000654279
-
Pyrrolidine: Chemical Thermodynamic Properties between 0 and 1500 K; Effect of Pseudorotation; And an Unusual Thermal Anomaly in the Liquid State
-
McCullough, J. P.; Douslin, D. R.; Hubbard, W. N.; Todd, S. S.; Messerly, J. F.; Hossenlopp, I. A.; Frow, F. R.; Dawson, J. P.; Waddington, G. Pyrrolidine: Chemical Thermodynamic Properties between 0 and 1500 K; Effect of Pseudorotation; and an Unusual Thermal Anomaly in the Liquid State J. Am. Chem. Soc. 1959, 81, 5884-5890 10.1021/ja01531a010
-
(1959)
J. Am. Chem. Soc.
, vol.81
, pp. 5884-5890
-
-
McCullough, J.P.1
Douslin, D.R.2
Hubbard, W.N.3
Todd, S.S.4
Messerly, J.F.5
Hossenlopp, I.A.6
Frow, F.R.7
Dawson, J.P.8
Waddington, G.9
-
107
-
-
0009819853
-
The Heats of Combustion and Formation of Pyridine and Hippuric acid
-
Hubbard, W. N.; Frow, F. R.; Waddington, G. The Heats of Combustion and Formation of Pyridine and Hippuric acid J. Phys. Chem. 1961, 65, 1326-1328 10.1021/j100826a011
-
(1961)
J. Phys. Chem.
, vol.65
, pp. 1326-1328
-
-
Hubbard, W.N.1
Frow, F.R.2
Waddington, G.3
-
109
-
-
0001971305
-
Heats of Formation and Bond Energies Part 10. 1,2,5,6-Tetrahydropyridine, Piperidine, and Piperazine
-
Bedford, A. F.; Beezer, A. E.; Mortimer, C. T. Heats of Formation and Bond Energies Part 10. 1,2,5,6-Tetrahydropyridine, Piperidine, and Piperazine J. Chem. Soc. 1963, 2039 10.1039/jr9630002039
-
(1963)
J. Chem. Soc.
, pp. 2039
-
-
Bedford, A.F.1
Beezer, A.E.2
Mortimer, C.T.3
-
110
-
-
84863616375
-
Group Additivity Values for Estimating the Enthalpy of Formation of Organic Compounds: An Update and Reappraisal. 2. C, H, N, O, S, and Halogens
-
Holmes, J. L.; Aubry, C. Group Additivity Values for Estimating the Enthalpy of Formation of Organic Compounds: An Update and Reappraisal. 2. C, H, N, O, S, and Halogens J. Phys. Chem. A 2012, 116, 7196-7209 10.1021/jp303780m
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 7196-7209
-
-
Holmes, J.L.1
Aubry, C.2
-
112
-
-
84872905373
-
Coupled Cluster Investigation of the Axial and Equatorial Isomers of Pyrrolidine
-
Denis, P. A. Coupled Cluster Investigation of the Axial and Equatorial Isomers of Pyrrolidine Mol. Phys. 2013, 111, 9-17 10.1080/00268976.2012.698317
-
(2013)
Mol. Phys.
, vol.111
, pp. 9-17
-
-
Denis, P.A.1
-
113
-
-
37049043825
-
Measurements of Heats of Combustion by Flame Calorimetry Part 3 Ethylene Oxide, Trimethylene Oxide, Tetrahydrofuran and Tetrahydropyran
-
Pell, A. S.; Pilcher, G. Measurements of Heats of Combustion by Flame Calorimetry Part 3 Ethylene Oxide, Trimethylene Oxide, Tetrahydrofuran and Tetrahydropyran Trans. Faraday Soc. 1965, 61, 71-77 10.1039/tf9656100071
-
(1965)
Trans. Faraday Soc.
, vol.61
, pp. 71-77
-
-
Pell, A.S.1
Pilcher, G.2
-
114
-
-
84945304618
-
-
NIST Chemistry WebBook, NIST Standard Reference Database Number 69 accessed 29 April
-
NIST Chemistry WebBook, NIST Standard Reference Database Number 69 http://webbook.nist.gov/chemistry/form-ser.html accessed 29 April 2015.
-
(2015)
-
-
-
115
-
-
0001065191
-
Thermodynamic Properties of the Methylpyridines. Part 2. Vapor Pressures, Heat Capacities, Critical Properties, Derived Thermodynamic Functions between the Temperatures 250 and 560 K, and Equilibrium Isomer Distributions for All Temperatures ≤ 250 K
-
Chirico, R. D.; Knipmeyer, S. E.; Nguyen, A.; Steele, W. V. Thermodynamic Properties of the Methylpyridines. Part 2. Vapor Pressures, Heat Capacities, Critical Properties, Derived Thermodynamic Functions between the Temperatures 250 and 560 K, and Equilibrium Isomer Distributions for All Temperatures ≤ 250 K J. Chem. Thermodyn. 1999, 31, 339-378 10.1006/jcht.1998.0451
-
(1999)
J. Chem. Thermodyn.
, vol.31
, pp. 339-378
-
-
Chirico, R.D.1
Knipmeyer, S.E.2
Nguyen, A.3
Steele, W.V.4
-
116
-
-
0042268584
-
Physicochemical Characteristics of β-Picoline
-
Gerasimov, P. A.; Gubareva, A. I.; Tarbeeva, N. A.; Kunderenko, V. M. Physicochemical Characteristics of β-Picoline J. Appl. Chem. USSR 1992, 65, 388-390
-
(1992)
J. Appl. Chem. USSR
, vol.65
, pp. 388-390
-
-
Gerasimov, P.A.1
Gubareva, A.I.2
Tarbeeva, N.A.3
Kunderenko, V.M.4
-
117
-
-
37049059014
-
Heats of Combustion. Part II. the Six Lutidines
-
Cox, J. D.; Gundry, H. A. Heats of Combustion. Part II. The Six Lutidines J. Chem. Soc. 1958, 1019-1022 10.1039/jr9580001019
-
(1958)
J. Chem. Soc.
, pp. 1019-1022
-
-
Cox, J.D.1
Gundry, H.A.2
-
119
-
-
0011083499
-
Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint
-
NBO Version 3.1; Reed, A. E. Curtiss, L. A. Weinhold, F. see
-
Glendenning, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO Version 3.1; Reed, A. E.; Curtiss, L. A.; Weinhold, F., Eds.; see Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint. Chem. Rev. 1988, 88, 899-926.
-
(1988)
Chem. Rev.
, vol.88
, pp. 899-926
-
-
Glendenning, E.D.1
Reed, A.E.2
Carpenter, J.E.3
Weinhold, F.4
-
120
-
-
84924237223
-
Accurate Equilibrium Structures for Piperidine and Cyclohexane
-
Demaison, J.; Craig, N. C.; Groner, P.; écija, P.; Cocinero, E. J.; Lesarri, A.; Rudolph, H. D. Accurate Equilibrium Structures for Piperidine and Cyclohexane J. Phys. Chem. A 2015, 119, 1486-1493 10.1021/jp505765t
-
(2015)
J. Phys. Chem. A
, vol.119
, pp. 1486-1493
-
-
Demaison, J.1
Craig, N.C.2
Groner, P.3
Écija, P.4
Cocinero, E.J.5
Lesarri, A.6
Rudolph, H.D.7
-
121
-
-
33646521063
-
Combined Experimental and Computational Study of the Thermochemistry of Methylpiperidines
-
Ribeiro da Silva, M. A. V.; Cabral, J. I. T. A.; Gomes, P.; Gomes, J. R. B. Combined Experimental and Computational Study of the Thermochemistry of Methylpiperidines J. Org. Chem. 2006, 71, 3677-85 10.1021/jo052468w
-
(2006)
J. Org. Chem.
, vol.71
, pp. 3677-3685
-
-
Ribeiro da Silva, M.A.V.1
Cabral, J.I.T.A.2
Gomes, P.3
Gomes, J.R.B.4
-
122
-
-
0001134852
-
Thermochemistry of Amines: Experimental Standard Molar Enthalpies of Formation of N-alkylated Piperidines
-
Verevkin, S. P. Thermochemistry of Amines: Experimental Standard Molar Enthalpies of Formation of N-alkylated Piperidines Struct. Chem. 1998, 9, 113-119 10.1023/A:1022459803871
-
(1998)
Struct. Chem.
, vol.9
, pp. 113-119
-
-
Verevkin, S.P.1
-
123
-
-
6244267697
-
Enthalpies of Combustion of 9 Organic Nitrogen-Compounds Related to Petroleum
-
Good, W. D. Enthalpies of Combustion of 9 Organic Nitrogen-Compounds Related to Petroleum J. Chem. Eng. Data 1972, 17, 28 10.1021/je60052a038
-
(1972)
J. Chem. Eng. Data
, vol.17
, pp. 28
-
-
Good, W.D.1
-
124
-
-
0010447439
-
Thermochemistry of Amines: Experimental Standard Molar Enthalpies of Formation of Some Aliphatic and Aromatic Amines
-
Verevkin, S. P. Thermochemistry of Amines: Experimental Standard Molar Enthalpies of Formation of Some Aliphatic and Aromatic Amines J. Chem. Thermodyn. 1997, 29, 891-899 10.1006/jcht.1997.0212
-
(1997)
J. Chem. Thermodyn.
, vol.29
, pp. 891-899
-
-
Verevkin, S.P.1
-
125
-
-
33749867208
-
Thermochemistry of Some Derivatives of 2-and 4-Piperidone
-
Ribeiro da Silva, M. A. V.; Cabral, J. I. T. A. Thermochemistry of Some Derivatives of 2-and 4-Piperidone J. Chem. Eng. Data 2006, 51, 1556-1561 10.1021/je060046t
-
(2006)
J. Chem. Eng. Data
, vol.51
, pp. 1556-1561
-
-
Ribeiro da Silva, M.A.V.1
Cabral, J.I.T.A.2
-
126
-
-
84874959558
-
Pyrolysis of Dimethylhydrazine for the MOVPE Growth of GaN and InN Monitored by in-Situ Quadrupole Mass Spectrometry
-
Thieu, Q. T.; Inamoto, T.; Kuboya, S.; Onabe, K. Pyrolysis of Dimethylhydrazine for the MOVPE Growth of GaN and InN Monitored by in-Situ Quadrupole Mass Spectrometry Phys. Status Solidi C 2013, 10, 405-408 10.1002/pssc.201200671
-
(2013)
Phys. Status Solidi C
, vol.10
, pp. 405-408
-
-
Thieu, Q.T.1
Inamoto, T.2
Kuboya, S.3
Onabe, K.4
-
127
-
-
84937133197
-
Statistical Electronic Structure Calibration Study of the CCSD(T)-F12b Method for Atomization Energies
-
Feller, D. Statistical Electronic Structure Calibration Study of the CCSD(T)-F12b Method for Atomization Energies J. Phys. Chem. A 2015, 119, 7375 10.1021/acs.jpca.5b00487
-
(2015)
J. Phys. Chem. A
, vol.119
, pp. 7375
-
-
Feller, D.1
-
128
-
-
84930959364
-
2 as a High-Energy Density Material: Promising or Not
-
Vol. p. DOI
-
2 as a High-Energy Density Material: Promising or Not ? RSC Adv. 2015, Vol. 5, p 46648. DOI: 10.1039/C5RA06797A.
-
(2015)
RSC Adv.
, vol.5
, pp. 46648
-
-
He, F.1
Zhang, X.2
Ding, Y.3
-
129
-
-
84872862005
-
No Longer a Complex, Not yet a Molecule: A Challenging Case of Nitrosyl O-Hydroxide, HOON
-
Talipov, M. R.; Timerghazin, Q. K.; Safiullin, R. L.; Khursan, S. L. No Longer a Complex, Not yet a Molecule: A Challenging Case of Nitrosyl O-Hydroxide, HOON J. Phys. Chem. A 2013, 117, 679-685 10.1021/jp3110858
-
(2013)
J. Phys. Chem. A
, vol.117
, pp. 679-685
-
-
Talipov, M.R.1
Timerghazin, Q.K.2
Safiullin, R.L.3
Khursan, S.L.4
-
131
-
-
84927759837
-
Thermochemistry of Uracil and Thymine Revisited
-
Emelyanenko, V. N.; Verevkin, S. P.; Notario, R. Thermochemistry of Uracil and Thymine Revisited J. Chem. Thermodyn. 2015, 87, 129-135 10.1016/j.jct.2015.03.015
-
(2015)
J. Chem. Thermodyn.
, vol.87
, pp. 129-135
-
-
Emelyanenko, V.N.1
Verevkin, S.P.2
Notario, R.3
|