PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
v(ii)(h2o)6r
3054 V(II)(H2O)6 (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.
CHARGE=2 UHF PULAY QUARTET PM7
V(II)(H2O)6
<V-O> GR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.15560400 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.34574776 +1 117.8144361 +1 0.0000000 +0 1 2 0
O 2.38969907 +1 66.3766981 +1 106.0545226 +1 1 2 3
O 2.38399254 +1 65.2907302 +1 72.2692425 +1 1 2 4
O 2.33473913 +1 117.7390537 +1 106.9811492 +1 1 2 5
O 2.34878515 +1 64.8294511 +1 177.7278979 +1 1 6 2
H 0.98620140 +1 125.2267220 +1 3.8971284 +1 2 1 3
H 0.99025396 +1 126.5358634 +1 155.5954301 +1 2 1 8
H 0.97901716 +1 124.5258928 +1 -79.8829277 +1 7 1 4
H 0.97801574 +1 124.0746655 +1 147.2694336 +1 7 1 10
H 0.97606236 +1 127.5115929 +1 -32.9077496 +1 4 1 2
H 0.97835578 +1 120.5742500 +1 -144.7274940 +1 4 1 12
H 0.97969545 +1 125.5685628 +1 -154.2116173 +1 6 1 2
H 0.97914129 +1 123.6361167 +1 148.5508479 +1 6 1 14
H 0.97822003 +1 123.2718096 +1 61.8941553 +1 3 1 2
H 0.97894053 +1 125.3888409 +1 -147.4899042 +1 3 1 16
H 0.97770030 +1 123.0523237 +1 118.2141894 +1 5 1 2
H 0.97783712 +1 124.4729448 +1 144.9141060 +1 5 1 18