Solvent single point: Difference between revisions
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New page: %mem=780MB #p b3lyp/gen scrf=(PCM,solvent=thf,read) Solvent single point of PPh3 0 1 15 0 -0.003358 -0.001723 -1.214532 6 0 -1.655958 -0.239... |
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1 0 0.581568 -2.699261 -1.999702 | 1 0 0.581568 -2.699261 -1.999702 | ||
H 0 | <nowiki>H 0 | ||
6-31G* | 6-31G* | ||
**** | **** | ||
C 0 | C 0 | ||
6-31G* | 6-31G* | ||
**** | **** | ||
P 0 | P 0 | ||
6-31+G** | 6-31+G** | ||
**** | |||
****</nowiki> | |||
SPHEREONH=20 | SPHEREONH=20 | ||
SPHEREONH=21 | SPHEREONH=21 | ||
SPHEREONH=22 | SPHEREONH=22 | ||
SPHEREONH=23 | SPHEREONH=23 | ||
SPHEREONH=24 | SPHEREONH=24 | ||
SPHEREONH=25 | SPHEREONH=25 | ||
SPHEREONH=26 | SPHEREONH=26 | ||
SPHEREONH=27 | SPHEREONH=27 | ||
SPHEREONH=28 | SPHEREONH=28 | ||
SPHEREONH=29 | SPHEREONH=29 | ||
SPHEREONH=30 | SPHEREONH=30 | ||
SPHEREONH=31 | SPHEREONH=31 | ||
SPHEREONH=32 | SPHEREONH=32 | ||
SPHEREONH=33 | SPHEREONH=33 | ||
SPHEREONH=34 | SPHEREONH=34 | ||
Revision as of 12:41, 30 December 2009
%mem=780MB
- p b3lyp/gen scrf=(PCM,solvent=thf,read)
Solvent single point of PPh3
0 1
15 0 -0.003358 -0.001723 -1.214532 6 0 -1.655958 -0.239906 -0.408654 6 0 0.618785 1.549033 -0.410795 6 0 1.031560 -1.311350 -0.407342 6 0 -2.768215 0.314845 -1.065025 6 0 -4.051419 0.186650 -0.532525 6 0 -4.246984 -0.516811 0.658118 6 0 -3.152978 -1.086231 1.312439 6 0 -1.866810 -0.947455 0.785504 6 0 1.677804 2.215422 -1.051340 6 0 2.210938 3.389745 -0.519461 6 0 1.680541 3.928981 0.654871 6 0 0.618803 3.285441 1.293146 6 0 0.092477 2.103457 0.766530 6 0 1.747251 -1.135506 0.787656 6 0 2.513859 -2.176052 1.317422 6 0 2.573904 -3.408691 0.664598 6 0 1.869376 -3.595656 -0.526834 6 0 1.112529 -2.552665 -1.061595 1 0 -2.625910 0.847451 -2.002868 1 0 -4.898757 0.625970 -1.052607 1 0 -5.246923 -0.626430 1.069630 1 0 -3.298780 -1.639345 2.236954 1 0 -1.024094 -1.394039 1.305073 1 0 2.083270 1.811691 -1.976625 1 0 3.032217 3.888890 -1.027225 1 0 2.087869 4.848990 1.065853 1 0 0.198277 3.702307 2.204906 1 0 -0.731376 1.610574 1.274200 1 0 1.707234 -0.181608 1.305281 1 0 3.063882 -2.022368 2.242500 1 0 3.171710 -4.216830 1.077853 1 0 1.917410 -4.549667 -1.045509 1 0 0.581568 -2.699261 -1.999702
H 0 6-31G* **** C 0 6-31G* **** P 0 6-31+G** ****
SPHEREONH=20
SPHEREONH=21
SPHEREONH=22
SPHEREONH=23
SPHEREONH=24
SPHEREONH=25
SPHEREONH=26
SPHEREONH=27
SPHEREONH=28
SPHEREONH=29
SPHEREONH=30
SPHEREONH=31
SPHEREONH=32
SPHEREONH=33
SPHEREONH=34