PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
v(ii)(h2o)6
3053 V(II)(H2O)6
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ΔHf: 30.9 kcal/mol, 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 QUARTET RELSCF=30 PM7
V(II)(H2O)6
H=30.9 HR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.37717335 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.36889814 +1 114.6023811 +1 0.0000000 +0 1 2 0
O 2.36557416 +1 65.1169061 +1 43.8322093 +1 1 2 3
O 2.36816949 +1 65.1372390 +1 135.7763817 +1 1 2 4
O 2.36768832 +1 114.9329386 +1 43.6173558 +1 1 2 5
O 2.36830748 +1 65.1667533 +1 -179.5405595 +1 1 6 2
H 0.97500774 +1 126.9206300 +1 62.1208323 +1 2 1 3
H 0.97809513 +1 122.4895823 +1 148.1939441 +1 2 1 8
H 0.97811916 +1 122.9809092 +1 -76.5817271 +1 7 1 4
H 0.97520485 +1 126.6878187 +1 148.8653362 +1 7 1 10
H 0.97892830 +1 122.1877113 +1 -29.6234749 +1 4 1 2
H 0.97524030 +1 126.8907824 +1 147.1384227 +1 4 1 12
H 0.97851780 +1 122.3546308 +1 -149.2792052 +1 6 1 2
H 0.97543063 +1 126.7996603 +1 -147.4204124 +1 6 1 14
H 0.97787366 +1 123.1465284 +1 77.8171789 +1 3 1 2
H 0.97532965 +1 126.3412513 +1 -148.3585131 +1 3 1 16
H 0.97828753 +1 123.0893652 +1 104.5700960 +1 5 1 2
H 0.97539586 +1 126.0487974 +1 147.4497011 +1 5 1 18