-
2
-
-
0000066285
-
-
R. Hoppe, W. Dähne, H. Mattauch, K. M. Rödder, Angew. Chem. 1962, 74, 903;
-
(1962)
Angew. Chem
, vol.74
, pp. 903
-
-
Hoppe, R.1
Dähne, W.2
Mattauch, H.3
Rödder, K.M.4
-
7
-
-
0034710655
-
-
a) L. Khriachtchev, M. Pettersson, N. Runeberg, J. Lundell, M. Räsanen, Nature 2000, 403, 874;
-
(2000)
Nature
, vol.403
, pp. 874
-
-
Khriachtchev, L.1
Pettersson, M.2
Runeberg, N.3
Lundell, J.4
Räsanen, M.5
-
8
-
-
0035812384
-
-
b) L. Khriachtchev, M. Petterson, A. Lignell, M. Räsänen, J. Am. Chem. Soc. 2001, 123, 8610.
-
(2001)
J. Am. Chem. Soc
, vol.123
, pp. 8610
-
-
Khriachtchev, L.1
Petterson, M.2
Lignell, A.3
Räsänen, M.4
-
9
-
-
0002765794
-
-
G. Frenking, W. Koch, C. A. Deakyne, J. F. Liebman, N. Bartlett, J. Am. Chem. Soc. 1989, 111, 31.
-
(1989)
J. Am. Chem. Soc
, vol.111
, pp. 31
-
-
Frenking, G.1
Koch, W.2
Deakyne, C.A.3
Liebman, J.F.4
Bartlett, N.5
-
10
-
-
0001172014
-
-
a) W. Koch, J. R. Collins, G. Frenking, Chem. Phys. Lett. 1986, 132, 330;
-
(1986)
Chem. Phys. Lett
, vol.132
, pp. 330
-
-
Koch, W.1
Collins, J.R.2
Frenking, G.3
-
11
-
-
0040520687
-
-
b) G. Frenking, W. Koch, J. Gauss, D. Cremer, J. Am. Chem. Soc. 1986, 108, 5808;
-
(1986)
J. Am. Chem. Soc
, vol.108
, pp. 5808
-
-
Frenking, G.1
Koch, W.2
Gauss, J.3
Cremer, D.4
-
12
-
-
0042434872
-
-
c) W. Koch, G. Frenking, J. Gauss, D. Cremer, J. B. Collins, J. Am. Chem. Soc. 1987, 109, 5917;
-
(1987)
J. Am. Chem. Soc
, vol.109
, pp. 5917
-
-
Koch, W.1
Frenking, G.2
Gauss, J.3
Cremer, D.4
Collins, J.B.5
-
13
-
-
33845280004
-
-
d) G. Frenking, W. Koch, J. Gauss, D. Cremer, J. Am. Chem. Soc. 1988, 110, 8007.
-
(1988)
J. Am. Chem. Soc
, vol.110
, pp. 8007
-
-
Frenking, G.1
Koch, W.2
Gauss, J.3
Cremer, D.4
-
16
-
-
58249112115
-
-
For a detailed discussion of the nature of the chemical bond in HArF, see reference [12 a] and: M. Lein, J. Frunzke, G. Frenking, Struct. Bonding (Berlin) 2004, 106, 181.
-
For a detailed discussion of the nature of the chemical bond in HArF, see reference [12 a] and: M. Lein, J. Frunzke, G. Frenking, Struct. Bonding (Berlin) 2004, 106, 181.
-
-
-
-
17
-
-
58249113797
-
-
The DFT and MP2 calculations were carried out with Gaussian 03, Revision E.01: M. J. Frisch et al., Gaussian, Inc., Wallingford, CT, 2004. The def2-TZVPP basis has been taken from: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. CCSD(T) calculations were carried using the Molpro (version 2006.1) program: H.-J. Werner et al., see http://www.molpro.net. The AIM calculations were carried out using the program AIMPAC: http://www.chemistry.mcmaster.ca/aimpac.
-
The DFT and MP2 calculations were carried out with Gaussian 03, Revision E.01: M. J. Frisch et al., Gaussian, Inc., Wallingford, CT, 2004. The def2-TZVPP basis has been taken from: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. CCSD(T) calculations were carried using the Molpro (version 2006.1) program: H.-J. Werner et al., see http://www.molpro.net. The AIM calculations were carried out using the program AIMPAC: http://www.chemistry.mcmaster.ca/aimpac.
-
-
-
-
19
-
-
58249098363
-
-
The geometry optimizations of HKrKrF at CCSD(T)/aug-cc-pVTZ and MP2/TZVPP levels did not converge. We used the m05-2x/def2-TZVPP optimized structures for single-point energy calculations at the ab initio levels. We encountered SCF convergence problems with the CCSD(T)/aug-cc-pVTZ calculations but we succeeded in single-point energy calculations at the MP2/def2-TZVPP level
-
The geometry optimizations of HKrKrF at CCSD(T)/aug-cc-pVTZ and MP2/TZVPP levels did not converge. We used the m05-2x/def2-TZVPP optimized structures for single-point energy calculations at the ab initio levels. We encountered SCF convergence problems with the CCSD(T)/aug-cc-pVTZ calculations but we succeeded in single-point energy calculations at the MP2/def2-TZVPP level.
-
-
-
-
20
-
-
0036268590
-
-
a) J. Panek, Z. Latajka, J. Lundell, Phys. Chem. Chem. Phys. 2002, 4, 2504;
-
(2002)
Phys. Chem. Chem. Phys
, vol.4
, pp. 2504
-
-
Panek, J.1
Latajka, Z.2
Lundell, J.3
-
21
-
-
0035128028
-
-
b) N. Runeberg, J. Lundell, L. Khriachtchev, M. Petterson, M. Räsänen, J. Chem. Phys. 2001, 114, 836;
-
(2001)
J. Chem. Phys
, vol.114
, pp. 836
-
-
Runeberg, N.1
Lundell, J.2
Khriachtchev, L.3
Petterson, M.4
Räsänen, M.5
-
23
-
-
0037120787
-
-
d) G. M. Chaban, J. Lundell, R. B. Gerber, Chem. Phys. Lett. 2002, 364, 628;
-
(2002)
Chem. Phys. Lett
, vol.364
, pp. 628
-
-
Chaban, G.M.1
Lundell, J.2
Gerber, R.B.3
-
24
-
-
0347753625
-
-
e) S.-Y. Yen, C.-H. Mou, W.-P. Hu, Chem. Phys. Lett. 2004, 383, 606;
-
(2004)
Chem. Phys. Lett
, vol.383
, pp. 606
-
-
Yen, S.-Y.1
Mou, C.-H.2
Hu, W.-P.3
-
25
-
-
84867732752
-
-
f) H. Z. Guo, X. D. Qian, Z. Hua, Sci. China Ser. B 2007, 50, 7.
-
(2007)
Sci. China Ser. B
, vol.50
, pp. 7
-
-
Guo, H.Z.1
Qian, X.D.2
Hua, Z.3
-
26
-
-
58249104955
-
-
The referees suggested that we calculate the systems FNgNgF and FNgNg and the triplet state of HNgNgF. We optimized the geometries of the latter species at the MP2/def2-TZVPP level and found that the molecules dissociate during the optimization
-
The referees suggested that we calculate the systems FNgNgF and FNgNg and the triplet state of HNgNgF. We optimized the geometries of the latter species at the MP2/def2-TZVPP level and found that the molecules dissociate during the optimization.
-
-
-
-
27
-
-
0037040028
-
-
M. Pettersson, L. Khriachtchev, A. Lignell, M. Räsänen, R. B. Gerber, J. Chem. Phys. 2002, 116, 2508.
-
(2002)
J. Chem. Phys
, vol.116
, pp. 2508
-
-
Pettersson, M.1
Khriachtchev, L.2
Lignell, A.3
Räsänen, M.4
Gerber, R.B.5
|