-
1
-
-
0032507009
-
How long can you make an oxygen chain?
-
McKay D.J., Wright J.S. How long can you make an oxygen chain?. J. Am. Chem. Soc. 1998, 120:1003-1013.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 1003-1013
-
-
McKay, D.J.1
Wright, J.S.2
-
2
-
-
0042996209
-
17O NMR spectroscopic characterization and the mechanism of formation of alkyl hydrotrioxides (ROOOH) and hydrogen trioxide (HOOOH) in the low-temperature ozonation of isopropyl alcohol and isopropyl methyl ether: water-assisted decomposition
-
Plesničar B., Cerkovnik J., Tekavec T., Koller J. 17O NMR spectroscopic characterization and the mechanism of formation of alkyl hydrotrioxides (ROOOH) and hydrogen trioxide (HOOOH) in the low-temperature ozonation of isopropyl alcohol and isopropyl methyl ether: water-assisted decomposition. Chem. -Eur. J. 2000, 6:809-819.
-
(2000)
Chem. -Eur. J.
, vol.6
, pp. 809-819
-
-
Plesničar, B.1
Cerkovnik, J.2
Tekavec, T.3
Koller, J.4
-
4
-
-
84961978274
-
Peculiar structure of the HOOO- anion
-
Kraka E., Cremer D., Koller J., Plesničar B. Peculiar structure of the HOOO- anion. J. Am. Chem. Soc. 2002, 124:8462-8470.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 8462-8470
-
-
Kraka, E.1
Cremer, D.2
Koller, J.3
Plesničar, B.4
-
5
-
-
84962393715
-
Mechanism of formation of hydrogen trioxide (HOOOH) in the ozonation of 1,2-diphenylhydrazine and 1,2-dimethylhydrazine: an experimental and theoretical investigation
-
Plesničar B., Tuttle T., Cerkovnik J., Koller J., Cremer D. Mechanism of formation of hydrogen trioxide (HOOOH) in the ozonation of 1,2-diphenylhydrazine and 1,2-dimethylhydrazine: an experimental and theoretical investigation. J. Am. Chem. Soc. 2003, 125:11553-11564.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 11553-11564
-
-
Plesničar, B.1
Tuttle, T.2
Cerkovnik, J.3
Koller, J.4
Cremer, D.5
-
6
-
-
27544464191
-
The rotational spectrum and structure of HOOOH
-
Suma K., Sumiyoshi Y., Endo Y. The rotational spectrum and structure of HOOOH. J. Am. Chem. Soc. 2005, 127:14998-14999.
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 14998-14999
-
-
Suma, K.1
Sumiyoshi, Y.2
Endo, Y.3
-
7
-
-
54849432401
-
An efficient methyltrioxorhenium(VII)-catalyzed transformation of hydrotrioxides (ROOOH) into dihydrogen trioxide (HOOOH)
-
Bergant A., Cerkovnik J., Plesničar B., Tuttle T. An efficient methyltrioxorhenium(VII)-catalyzed transformation of hydrotrioxides (ROOOH) into dihydrogen trioxide (HOOOH). J. Am. Chem. Soc. 2008, 130:14086-14087.
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 14086-14087
-
-
Bergant, A.1
Cerkovnik, J.2
Plesničar, B.3
Tuttle, T.4
-
8
-
-
62149095388
-
Theoretical characterization of hydrogen polyoxides: HOOH, HOOOH, HOOOOH, and HOOO
-
Denis P.A., Ornellas F.R. Theoretical characterization of hydrogen polyoxides: HOOH, HOOOH, HOOOOH, and HOOO. J. Phys. Chem. A 2008, 113:499-506.
-
(2008)
J. Phys. Chem. A
, vol.113
, pp. 499-506
-
-
Denis, P.A.1
Ornellas, F.R.2
-
9
-
-
52349108331
-
Dihydrogen trioxide clusters, (HOOOH)n (n=2-4), and the hydrogen-bonded complexes of HOOOH with acetone and dimethyl ether: implications for the decomposition of HOOOH
-
Kovačič S., Koller J., Cerkovnik J., Tuttle T., Plesničar B. Dihydrogen trioxide clusters, (HOOOH)n (n=2-4), and the hydrogen-bonded complexes of HOOOH with acetone and dimethyl ether: implications for the decomposition of HOOOH. J. Phys. Chem. A 2008, 112:8129-8135.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 8129-8135
-
-
Kovačič, S.1
Koller, J.2
Cerkovnik, J.3
Tuttle, T.4
Plesničar, B.5
-
10
-
-
70349330491
-
Existence and characterization of HOO-HOOOH radical-molecule complexes: a computational study
-
Solimannejad M., Massahi S., Scheiner S. Existence and characterization of HOO-HOOOH radical-molecule complexes: a computational study. J. Mol. Struct. Theochem. 2009, 913:50-53.
-
(2009)
J. Mol. Struct. Theochem.
, vol.913
, pp. 50-53
-
-
Solimannejad, M.1
Massahi, S.2
Scheiner, S.3
-
12
-
-
84962399002
-
Structure, stability, and dynamics of hydrogen polyoxides
-
Martins-Costa M., Anglada J.M., Ruiz-López M.F. Structure, stability, and dynamics of hydrogen polyoxides. Int. J. Quantum. Chem. 2011, 111:1543-1554.
-
(2011)
Int. J. Quantum. Chem.
, vol.111
, pp. 1543-1554
-
-
Martins-Costa, M.1
Anglada, J.M.2
Ruiz-López, M.F.3
-
13
-
-
84857874277
-
In search of the next Holy Grail of polyoxide chemistry: Explicitly correlated ab initio full quartic force fields for HOOH, HOOOH, HOOOOH, and their isotopologues
-
Hollman D.S., Schaefer H.F. In search of the next Holy Grail of polyoxide chemistry: Explicitly correlated ab initio full quartic force fields for HOOH, HOOOH, HOOOOH, and their isotopologues. J. Chem. Phys. 2012, 136:84302-84309.
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 84302-84309
-
-
Hollman, D.S.1
Schaefer, H.F.2
-
15
-
-
0033516606
-
Experimental detection of hydrogen trioxide
-
Cacace F., de Petris G., Pepi F., Troiani A. Experimental detection of hydrogen trioxide. Science 1999, 285:81-82.
-
(1999)
Science
, vol.285
, pp. 81-82
-
-
Cacace, F.1
de Petris, G.2
Pepi, F.3
Troiani, A.4
-
17
-
-
25144454952
-
OH and thermodynamic functions at G3MP2B3, CCSD(T)-CBS (W1U) and MR-ACPF-CBS levels of theory
-
OH and thermodynamic functions at G3MP2B3, CCSD(T)-CBS (W1U) and MR-ACPF-CBS levels of theory. Theor. Chem. Acc. 2005, 114:182-188.
-
(2005)
Theor. Chem. Acc.
, vol.114
, pp. 182-188
-
-
Fabian, W.M.F.1
Kalcher, J.2
Janoschek, R.3
-
18
-
-
21744442904
-
The Rotational spectrum and structure of the HOOO radical
-
Suma K., Sumiyoshi Y., Endo Y. The Rotational spectrum and structure of the HOOO radical. Science 2005, 308:1885-1886.
-
(2005)
Science
, vol.308
, pp. 1885-1886
-
-
Suma, K.1
Sumiyoshi, Y.2
Endo, Y.3
-
19
-
-
84962464683
-
Structure of the HOOO radical in liquid water: a theoretical study
-
Chalmet S., Ruiz-López M.F. Structure of the HOOO radical in liquid water: a theoretical study. Chem. Phys. Chem. 2006, 7:463-467.
-
(2006)
Chem. Phys. Chem.
, vol.7
, pp. 463-467
-
-
Chalmet, S.1
Ruiz-López, M.F.2
-
20
-
-
36649011966
-
Infrared action spectroscopy and dissociation dynamics of the HOOO radical
-
Derro E.L., Murray C., Sechler T.D., Lester M.I. Infrared action spectroscopy and dissociation dynamics of the HOOO radical. J. Phys. Chem. A 2007, 111:11592-11601.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 11592-11601
-
-
Derro, E.L.1
Murray, C.2
Sechler, T.D.3
Lester, M.I.4
-
22
-
-
46149083993
-
Observation of nu[sub 1]+nu[sub n] combination bands of the HOOO and DOOO radicals using infrared action spectroscopy
-
Derro E.L., Sechler T.D., Murray C., Lester M.I. Observation of nu[sub 1]+nu[sub n] combination bands of the HOOO and DOOO radicals using infrared action spectroscopy. J. Chem. Phys. 2008, 128:244313-244319.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 244313-244319
-
-
Derro, E.L.1
Sechler, T.D.2
Murray, C.3
Lester, M.I.4
-
23
-
-
65249162869
-
Weakly bound molecules in the atmosphere: a case study of HOOO
-
Murray C., Derro E.L., Sechler T.D., Lester M.I. Weakly bound molecules in the atmosphere: a case study of HOOO. Acc. Chem. Res. 2009, 42:419-427.
-
(2009)
Acc. Chem. Res.
, vol.42
, pp. 419-427
-
-
Murray, C.1
Derro, E.L.2
Sechler, T.D.3
Lester, M.I.4
-
25
-
-
70350162103
-
Dissociation energy of the HOOO radical
-
Varner M.E., Harding M.E., Vázquez J., Gauss J., Stanton J.F. Dissociation energy of the HOOO radical. J. Phys. Chem. A 2009, 113:11238-11241.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 11238-11241
-
-
Varner, M.E.1
Harding, M.E.2
Vázquez, J.3
Gauss, J.4
Stanton, J.F.5
-
26
-
-
77956606854
-
On the dissociation of ground state trans-HOOO radical: a theoretical study
-
Anglada J.M., Olivella S., Solé A. On the dissociation of ground state trans-HOOO radical: a theoretical study. J. Chem. Theor. Comput. 2010, 6:2743-2750.
-
(2010)
J. Chem. Theor. Comput.
, vol.6
, pp. 2743-2750
-
-
Anglada, J.M.1
Olivella, S.2
Solé, A.3
-
28
-
-
79551574756
-
Analysis of the HOOO torsional potential
-
Beames J.M., Lester M.I., Murray C., Varner M.E., Stanton J.F. Analysis of the HOOO torsional potential. J. Chem. Phys. 2011, 134:44304-44309.
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 44304-44309
-
-
Beames, J.M.1
Lester, M.I.2
Murray, C.3
Varner, M.E.4
Stanton, J.F.5
-
29
-
-
84962377336
-
The ozonation of silanes and germanes: an experimental and theoretical investigation
-
Cerkovnik J., Tuttle T., Kraka E., Lendero N., Plesničar B., Cremer D. The ozonation of silanes and germanes: an experimental and theoretical investigation. J. Am. Chem. Soc. 2006, 128:4090-4100.
-
(2006)
J. Am. Chem. Soc.
, vol.128
, pp. 4090-4100
-
-
Cerkovnik, J.1
Tuttle, T.2
Kraka, E.3
Lendero, N.4
Plesničar, B.5
Cremer, D.6
-
30
-
-
5344221616
-
Dihydrogen trioxide (HOOOH) is generated during the thermal reaction between hydrogen peroxide and ozone
-
Nyffeler P.T., Boyle N.A., Eltepu L., Wong C.-H., Eschenmoser A., Lerner R.A., Wentworth P. Dihydrogen trioxide (HOOOH) is generated during the thermal reaction between hydrogen peroxide and ozone. Angew. Chem. Int. Ed. 2004, 43:4656-4659.
-
(2004)
Angew. Chem. Int. Ed.
, vol.43
, pp. 4656-4659
-
-
Nyffeler, P.T.1
Boyle, N.A.2
Eltepu, L.3
Wong, C.-H.4
Eschenmoser, A.5
Lerner, R.A.6
Wentworth, P.7
-
34
-
-
84961984979
-
Reaction paths for production of singlet oxygen from hydrogen peroxide and hypochlorite
-
Maetzke A., Knak Jensen S.J. Reaction paths for production of singlet oxygen from hydrogen peroxide and hypochlorite. Chem. Phys. Lett. 2006, 425:40-43.
-
(2006)
Chem. Phys. Lett.
, vol.425
, pp. 40-43
-
-
Maetzke, A.1
Knak Jensen, S.J.2
-
37
-
-
0035823071
-
Antibody catalysis of the oxidation of water
-
Wentworth P., Jones L.H., Wentworth A.D., Zhu X., Larsen N.A., Wilson I.A., Xu X., Goddard W.A., Janda K.D., Eschenmoser A., Lerner R.A. Antibody catalysis of the oxidation of water. Science 2001, 293:1806-1811.
-
(2001)
Science
, vol.293
, pp. 1806-1811
-
-
Wentworth, P.1
Jones, L.H.2
Wentworth, A.D.3
Zhu, X.4
Larsen, N.A.5
Wilson, I.A.6
Xu, X.7
Goddard, W.A.8
Janda, K.D.9
Eschenmoser, A.10
Lerner, R.A.11
-
38
-
-
0001173757
-
Complexes of sulfuric acid with hydrogen chloride, water, nitric acid, chlorine nitrate, and hydrogen peroxide: an ab initio investigation
-
Beichert P., Schrems O. Complexes of sulfuric acid with hydrogen chloride, water, nitric acid, chlorine nitrate, and hydrogen peroxide: an ab initio investigation. J. Phys. Chem. A 1998, 102:10540-10544.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 10540-10544
-
-
Beichert, P.1
Schrems, O.2
-
41
-
-
79954601362
-
Protonation of water clusters induced by hydroperoxyl radical surface adsorption
-
Torrent-Sucarrat M., Ruiz-Lopez M.F., Martins-Costa M., Francisco J.S., Anglada J.M. Protonation of water clusters induced by hydroperoxyl radical surface adsorption. Chem. -Eur. J. 2011, 17:5076-5085.
-
(2011)
Chem. -Eur. J.
, vol.17
, pp. 5076-5085
-
-
Torrent-Sucarrat, M.1
Ruiz-Lopez, M.F.2
Martins-Costa, M.3
Francisco, J.S.4
Anglada, J.M.5
-
42
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg P., Kohn W. Inhomogeneous electron gas. Phys. Rev. 1964, 136:B864-B871.
-
(1964)
Phys. Rev.
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
43
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140:A1133-A1138.
-
(1965)
Phys. Rev.
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
44
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B. 1988, 37:785-789.
-
(1988)
Phys. Rev. B.
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
45
-
-
0038596731
-
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
-
Miehlich B., Savin A., Stoll H., Preuss H. Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr. Chem. Phys. Lett. 1989, 157:200-206.
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 200-206
-
-
Miehlich, B.1
Savin, A.2
Stoll, H.3
Preuss, H.4
-
46
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98:5648-5652.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
47
-
-
36849115659
-
Self-consistent molecular-orbital methods. IX. An extended Gaussian-type basis for molecular-orbital studies of organic molecules
-
Ditchfield R., Hehre W.J., Pople J.A. Self-consistent molecular-orbital methods. IX. An extended Gaussian-type basis for molecular-orbital studies of organic molecules. J. Chem. Phys. 1971, 54:724-728.
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 724-728
-
-
Ditchfield, R.1
Hehre, W.J.2
Pople, J.A.3
-
48
-
-
0347170005
-
Self-consistent molecular orbital methods. XII. Further extensions of gaussian-type basis sets for use in molecular orbital studies of organic molecules
-
Hehre W.J., Ditchfield R., Pople J.A. Self-consistent molecular orbital methods. XII. Further extensions of gaussian-type basis sets for use in molecular orbital studies of organic molecules. J. Chem. Phys. 1972, 56:2257-2261.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257-2261
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
49
-
-
33748545144
-
The influence of polarization functions on molecular orbital hydrogenation energies
-
Hariharan P.C., Pople J.A. The influence of polarization functions on molecular orbital hydrogenation energies. Theor. Chem. Acc. 1973, 28:213-222.
-
(1973)
Theor. Chem. Acc.
, vol.28
, pp. 213-222
-
-
Hariharan, P.C.1
Pople, J.A.2
-
50
-
-
0000812163
-
Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory
-
Hariharan P.C., Pople J.A. Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory. Mol. Phys. 1974, 27:209-214.
-
(1974)
Mol. Phys.
, vol.27
, pp. 209-214
-
-
Hariharan, P.C.1
Pople, J.A.2
-
51
-
-
70450206724
-
-
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., Nakatsuji H., Caricato M., Li X., Hratchian H.P., Izmaylov A.F., Bloino J., Zheng G., Sonnenberg J.L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J.J.A., Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin K.N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Rega N., Millam J.M., Klene M., Knox J.E., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Martin R.L., Morokuma K., Zakrzewski V.G., Voth G.A., Salvador P., Dannenberg J.J., Dapprich S., Daniels A.D., Farkas ö., Foresman J.B., Ortiz J.V., Cioslowski J., Fox D.J. Gaussian 09 2009, Gaussian, Inc., Wallingford CT.
-
(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
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery, J.J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, ö.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
52
-
-
0006244148
-
A fifth-order perturbation comparison of electron correlation theories
-
Raghavachari K., Trucks G.W., Pople J.A., Head-Gordon M. A fifth-order perturbation comparison of electron correlation theories. Chem. Phys. Lett. 1989, 157:479-483.
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 479-483
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
53
-
-
0002745201
-
A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods
-
Hampel C., Peterson K.A., Werner H.-J. A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods. Chem. Phys. Lett. 1992, 190:1-12.
-
(1992)
Chem. Phys. Lett.
, vol.190
, pp. 1-12
-
-
Hampel, C.1
Peterson, K.A.2
Werner, H.-J.3
-
54
-
-
37149036190
-
A simple and efficient CCSD(T)-F12 approximation
-
Adler T.B., Knizia G., Werner H.-J. A simple and efficient CCSD(T)-F12 approximation. J. Chem. Phys. 2007, 127:221106-221109.
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 221106-221109
-
-
Adler, T.B.1
Knizia, G.2
Werner, H.-J.3
-
55
-
-
59949093519
-
Simplified CCSD(T)-F12 methods: theory and benchmarks
-
Knizia G., Adler T.B., Werner H.-J. Simplified CCSD(T)-F12 methods: theory and benchmarks. J. Chem. Phys. 2009, 130:54104-54120.
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 54104-54120
-
-
Knizia, G.1
Adler, T.B.2
Werner, H.-J.3
-
56
-
-
4143095330
-
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
-
Kendall R.A., Dunning J.T.H., Harrison R.J. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions. J. Chem. Phys. 1992, 96:6796-6806.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796-6806
-
-
Kendall, R.A.1
Dunning, J.T.H.2
Harrison, R.J.3
-
57
-
-
0035366784
-
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
-
Dunning J.T.H., Peterson K.A., Wilson A.K. Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited. J. Chem. Phys. 2001, 114:9244-9253.
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 9244-9253
-
-
Dunning, J.T.H.1
Peterson, K.A.2
Wilson, A.K.3
-
58
-
-
84874402259
-
-
MOLPRO, in: A package of ab initio programs
-
H.-J. Werner, P.J. Knowles, G. Knizia, F.R. Manby, M. Schütz, P. Celan, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K.R. Shamasundar, T.B. Adler, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A.W. Lloyd, R.A. Mata, A.J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, D.P. O'Neill, P. Palmier, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozak, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, A. Wolf, MOLPRO, in: A package of ab initio programs, 2010.
-
(2010)
-
-
Werner, H.-J.1
Knowles, P.J.2
Knizia, G.3
Manby, F.R.4
Schütz, M.5
Celan, P.6
Korona, T.7
Lindh, R.8
Mitrushenkov, A.9
Rauhut, G.10
Shamasundar, K.R.11
Adler, T.B.12
Amos, R.D.13
Bernhardsson, A.14
Berning, A.15
Cooper, D.L.16
Deegan, M.J.O.17
Dobbyn, A.J.18
Eckert, F.19
Goll, E.20
Hampel, C.21
Hesselmann, A.22
Hetzer, G.23
Hrenar, T.24
Jansen, G.25
Köppl, C.26
Liu, Y.27
Lloyd, A.W.28
Mata, R.A.29
May, A.J.30
McNicholas, S.J.31
Meyer, W.32
Mura, M.E.33
Nicklass, A.34
O'Neill, D.P.35
Palmier, P.36
Pflüger, K.37
Pitzer, R.38
Reiher, M.39
Shiozak, T.40
Stoll, H.41
Stone, A.J.42
Tarroni, R.43
Thorsteinsson, T.44
Wang, M.45
Wolf, A.46
more..
-
59
-
-
36449006622
-
Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock and other general single determinant reference functions. Energies and analytical gradients
-
Watts J.D., Gauss J., Bartlett R.J. Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock and other general single determinant reference functions. Energies and analytical gradients. J. Chem. Phys. 1993, 98:8718-8733.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 8718-8733
-
-
Watts, J.D.1
Gauss, J.2
Bartlett, R.J.3
-
60
-
-
80054986489
-
Accurate ab initio ro-vibronic spectroscopy of the X-tilde[sup 2] Pi CCN radical using explicitly correlated methods
-
Hill J.G., Mitrushchenkov A., Yousaf K.E., Peterson K.A. Accurate ab initio ro-vibronic spectroscopy of the X-tilde[sup 2] Pi CCN radical using explicitly correlated methods. J. Chem. Phys. 2011, 135:144309-144312.
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 144309-144312
-
-
Hill, J.G.1
Mitrushchenkov, A.2
Yousaf, K.E.3
Peterson, K.A.4
-
61
-
-
33746614482
-
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
-
Dunning J.T.H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 1989, 90:1007-1023.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007-1023
-
-
Dunning, J.T.H.1
-
62
-
-
84890021933
-
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
-
Boys S.F., Bernardi F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 1970, 19:553-566.
-
(1970)
Mol. Phys.
, vol.19
, pp. 553-566
-
-
Boys, S.F.1
Bernardi, F.2
-
63
-
-
84990683992
-
Some comments on the counterpoise correction for the basis set superposition error at the correlated level
-
Cook D.B., Sordo J.A., Sordo T.L. Some comments on the counterpoise correction for the basis set superposition error at the correlated level. Int. J. Quantum. Chem. 1993, 48:375-384.
-
(1993)
Int. J. Quantum. Chem.
, vol.48
, pp. 375-384
-
-
Cook, D.B.1
Sordo, J.A.2
Sordo, T.L.3
-
64
-
-
30244527819
-
How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?
-
Simon S., Duran M., Dannenberg J.J. How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?. J. Chem. Phys. 1996, 105:11024-11031.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 11024-11031
-
-
Simon, S.1
Duran, M.2
Dannenberg, J.J.3
-
65
-
-
0001173337
-
Microwave spectrum, structure, and dipole moment of sulfuric acid
-
Kuczkowski R.L., Suenram R.D., Lovas F.J. Microwave spectrum, structure, and dipole moment of sulfuric acid. J. Am. Chem. Soc. 1981, 103:2561-2566.
-
(1981)
J. Am. Chem. Soc.
, vol.103
, pp. 2561-2566
-
-
Kuczkowski, R.L.1
Suenram, R.D.2
Lovas, F.J.3
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