PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
v(ii)(nh3)6
3022 V(II)(NH3)6
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ΔHf: 238.8 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 PM7
V(II)(NH3)6
H=238.8 HR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.42859824 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.43324466 +1 75.8272838 +1 0.0000000 +0 1 2 0
N 2.43219752 +1 103.4925971 +1 179.4677021 +1 1 3 2
N 2.43744812 +1 105.0562897 +1 178.4238375 +1 1 2 3
N 2.43189957 +1 76.2725075 +1 -99.7089026 +1 1 2 5
H 1.01882140 +1 112.5572637 +1 55.4425124 +1 6 1 2
H 1.01773303 +1 122.5489943 +1 -129.4131247 +1 6 1 7
H 1.02067178 +1 103.9315059 +1 0.8182240 +1 5 1 2
H 1.01909588 +1 109.3277880 +1 -113.5512563 +1 5 1 9
H 1.01987068 +1 108.0143098 +1 -26.4034321 +1 4 1 3
H 1.02037815 +1 105.1584322 +1 113.5872949 +1 4 1 11
H 1.02052326 +1 104.7495848 +1 -94.1565978 +1 3 1 2
H 1.01953023 +1 108.0610154 +1 -113.3946213 +1 3 1 13
H 1.01837708 +1 114.8742419 +1 45.1751891 +1 2 1 3
H 1.01776273 +1 121.1440159 +1 -130.5769326 +1 2 1 15
N 2.42740040 +1 103.6770459 +1 178.6606938 +1 1 2 6
H 1.01798435 +1 121.9112463 +1 169.7287996 +1 17 1 2
H 1.02373154 +1 98.8488618 +1 -115.7168433 +1 17 1 18
H 1.02291563 +1 99.5033267 +1 -116.0775448 +1 2 1 16
H 1.01782672 +1 122.9127515 +1 -124.9840698 +1 3 1 14
H 1.01782749 +1 122.7136339 +1 121.7411572 +1 4 1 12
H 1.01767905 +1 122.5900455 +1 -125.8748639 +1 5 1 10
H 1.02210793 +1 100.5595228 +1 -117.5533318 +1 6 1 8
H 1.01874540 +1 114.9156762 +1 -112.7896704 +1 17 1 19