PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ru(cp)2r
5010 Ruthenocene (Geo)
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REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
Ruthenocene
<Ru-C> GR=PW91D
Ru 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.23815100 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.43591759 +1 70.8476034 +1 0.0000000 +0 2 1 0
C 1.43683699 +1 108.0690030 +1 61.8258274 +1 3 2 1
C 1.43679435 +1 107.9470338 +1 -0.2303902 +1 4 3 2
C 1.43564705 +1 70.8431841 +1 117.7719867 +1 2 1 3
H 1.07571286 +1 129.7818110 +1 121.1554988 +1 2 1 6
H 1.07606245 +1 125.7256285 +1 172.0453188 +1 3 2 4
H 1.07602424 +1 125.7558821 +1 172.0065790 +1 4 3 5
H 1.07599174 +1 125.7551269 +1 172.0264050 +1 5 4 3
H 1.07607626 +1 125.7370691 +1 126.0659110 +1 6 2 1
C 2.22237435 +1 113.3580739 +1 121.3243781 +1 1 2 3
C 1.43640988 +1 71.1448230 +1 121.4219519 +1 12 1 2
C 1.43635393 +1 107.9988258 +1 61.9755554 +1 13 12 1
C 1.43634819 +1 107.9927917 +1 0.0020705 +1 14 13 12
C 1.43636639 +1 71.1627192 +1 117.4903455 +1 12 1 13
H 1.07593862 +1 129.7084713 +1 121.2729289 +1 12 1 16
H 1.07596247 +1 125.7369167 +1 172.0504398 +1 13 12 14
H 1.07595378 +1 125.7347391 +1 172.0350712 +1 14 13 15
H 1.07598475 +1 125.7303509 +1 172.0494540 +1 15 14 13
H 1.07597743 +1 125.7297712 +1 125.9554262 +1 16 12 1