-
9
-
-
0000685315
-
-
M. Kaupp, V. G. Malkin, O. L. Malkina, and D. R. Salahub, Chem. Phys. Lett. 235, 382 (1995).
-
(1995)
Chem. Phys. Lett.
, vol.235
, pp. 382
-
-
Kaupp, M.1
Malkin, V.G.2
Malkina, O.L.3
Salahub, D.R.4
-
10
-
-
0030599982
-
-
C. C. Ballard, M. Hada, H. Kaneko, and H. Nakatsuji, Chem. Phys. Lett. 254, 170 (1996).
-
(1996)
Chem. Phys. Lett.
, vol.254
, pp. 170
-
-
Ballard, C.C.1
Hada, M.2
Kaneko, H.3
Nakatsuji, H.4
-
14
-
-
0031887727
-
-
M. Kaupp, O. L. Malkina, V. G. Malkin, and P. Pyykkö, Chem. A: Eur. J. 4, 118 (1998).
-
(1998)
Chem. A: Eur. J.
, vol.4
, pp. 118
-
-
Kaupp, M.1
Malkina, O.L.2
Malkin, V.G.3
Pyykkö, P.4
-
21
-
-
22244434605
-
-
Ph.D. thesis, University of Calgary, Alberta
-
G. Schreckenbach, Ph.D. thesis, University of Calgary, Alberta, 1996.
-
(1996)
-
-
Schreckenbach, G.1
-
25
-
-
0003498748
-
-
See
-
T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, T. Andersen, K. L. Bak, V. Bakken, O. Christiansen, P. Dahle, E. K. Dalskov, T. Enevoldsen, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer, T. Saue, P. R. Taylor, and O. Vahtras, Dalton, an Ab Initio Electronic Structure program, Release 1.0, 1997. See http://www.kjemi.uio.no/software/dalton/dalton.html.
-
(1997)
Dalton, An Ab Initio Electronic Structure Program, Release 1.0
-
-
Helgaker, T.1
Jensen, H.J.Aa.2
Jørgensen, P.3
Olsen, J.4
Ruud, K.5
Ågren, H.6
Andersen, T.7
Bak, K.L.8
Bakken, V.9
Christiansen, O.10
Dahle, P.11
Dalskov, E.K.12
Enevoldsen, T.13
Heiberg, H.14
Hettema, H.15
Jonsson, D.16
Kirpekar, S.17
Kobayashi, R.18
Koch, H.19
Mikkelsen, K.V.20
Norman, P.21
Packer, M.J.22
Saue, T.23
Taylor, P.R.24
Vahtras, O.25
more..
-
26
-
-
33645226746
-
-
O. Vahtras, H. Ågren, P. Jørgensen, H. J. Aa. Jensen, T. Helgaker, and J. Olsen, J. Chem. Phys. 97, 9178 (1992).
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 9178
-
-
Vahtras, O.1
Ågren, H.2
Jørgensen, P.3
Jensen, H.J.Aa.4
Helgaker, T.5
Olsen, J.6
-
27
-
-
0001185992
-
-
O. Vahtras, H. Ågren, P. Jørgensen, H. J. Aa. Jensen, T. Helgaker, and J. Olsen, J. Chem. Phys. 96, 2118 (1992).
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 2118
-
-
Vahtras, O.1
Ågren, H.2
Jørgensen, P.3
Jensen, H.J.Aa.4
Helgaker, T.5
Olsen, J.6
-
30
-
-
0009149697
-
-
K. Ruud, T. Helgaker, R. Kobayashi, P. Jørgensen, K. L. Bak, and H. J. Aa. Jensen, J. Chem. Phys. 100, 8178 (1994).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 8178
-
-
Ruud, K.1
Helgaker, T.2
Kobayashi, R.3
Jørgensen, P.4
Bak, K.L.5
Jensen, H.J.Aa.6
-
31
-
-
22244461847
-
-
personal communication
-
K. Fægri (personal communication).
-
-
-
Fægri, K.1
-
34
-
-
33847538473
-
-
S. P. Karna, M. Dupuis, E. Perrin, and P. N. Prasad, J. Chem. Phys. 92, 7418 (1990).
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 7418
-
-
Karna, S.P.1
Dupuis, M.2
Perrin, E.3
Prasad, P.N.4
-
56
-
-
1242268874
-
-
J. R. Cheeseman, G. W. Trucks, T. A. Keith, and M. J. Frisch, 104, 5497 (1996);
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5497
-
-
Cheeseman, J.R.1
Trucks, G.W.2
Keith, T.A.3
Frisch, M.J.4
-
58
-
-
0030121844
-
-
G. Rauhut, S. Puyear, K. Wolinski, and P. Pulay, J. Phys. Chem. 100, 6310 (1996).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6310
-
-
Rauhut, G.1
Puyear, S.2
Wolinski, K.3
Pulay, P.4
-
62
-
-
22244470382
-
-
note
-
3I both at nonrelativistic all-electron and quasi-relativistic effective core potential (ECP) levels. The latter type of calculation takes into account the scalar relativistic effects originating from the iodine atom. While the nonrelativistic result was 194.3 ppm, the use of ECP on the I atom led to the deshielding change of -14 ppm.
-
-
-
|