PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mn2(co)10r
3308 Mn2(CO)10 (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.
SHIFT=80 PM7
Mn2(CO)10
<Mn-Mn> GR=PW91D
Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Mn 2.89128500 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.84900012 +1 86.8847686 +1 0.0000000 +0 2 1 0
C 1.84851497 +1 86.1195775 +1 90.0456465 +1 2 1 3
C 1.84854699 +1 85.8088733 +1 89.9492566 +1 2 1 4
C 1.84879410 +1 86.5009519 +1 90.0043335 +1 2 1 5
C 1.84853822 +1 85.7956792 +1 44.9140501 +1 1 2 3
C 1.84868508 +1 86.6182640 +1 89.9283929 +1 1 2 7
C 1.84892727 +1 86.8708461 +1 89.9304038 +1 1 2 8
C 1.84855865 +1 85.9648087 +1 90.0927463 +1 1 2 9
C 1.87427823 +1 93.7619926 +1 -179.5762682 +1 1 10 2
C 1.87427570 +1 93.6446900 +1 179.5801594 +1 2 6 1
O 1.15103397 +1 120.4945704 +1 179.9894934 +1 3 1 2
O 1.15119160 +1 119.8719030 +1 -179.9000472 +1 4 1 2
O 1.15125754 +1 119.7003380 +1 179.9677088 +1 5 1 2
O 1.15111357 +1 120.1001440 +1 179.9020283 +1 6 1 2
O 1.14666874 +1 179.9109262 +1 -152.8027036 +1 12 2 5
O 1.15130102 +1 119.6559792 +1 -179.9038820 +1 7 2 1
O 1.15107023 +1 120.2441079 +1 179.9209575 +1 8 2 1
O 1.15104082 +1 120.4620802 +1 179.9081010 +1 9 2 1
O 1.15128177 +1 119.6561332 +1 -179.9520530 +1 10 2 1
O 1.14670276 +1 179.8607161 +1 130.4878907 +1 11 1 7