PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
V(II)N6(2plus) (BEQQIX)
3026 V(II)N6(2+) (BEQQIX)
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ΔHf: 370.1 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)N6(2+) (BEQQIX)
H=370.1 HR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.12372487 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.12371371 +1 90.0537799 +1 0.0000000 +0 1 2 0
N 2.12008272 +1 90.0821708 +1 -89.9224467 +1 1 2 3
C 1.16772810 +1 135.0160119 +1 -179.7960542 +1 2 3 1
C 1.42926726 +1 179.9930289 +1 105.7203225 +1 5 2 3
C 1.16755013 +1 135.2702964 +1 179.6825968 +1 3 2 1
C 1.42924874 +1 179.9978304 +1 -82.2838576 +1 7 3 2
C 1.16819736 +1 134.9325524 +1 179.6361065 +1 4 2 1
C 1.43102028 +1 179.9611867 +1 -96.3493750 +1 9 4 3
H 1.11459030 +1 112.5141430 +1 24.1645340 +1 6 5 3
H 1.11407406 +1 112.7529288 +1 -120.1208177 +1 6 5 11
H 1.11445533 +1 112.5579229 +1 -120.2616238 +1 6 5 12
H 1.11409801 +1 112.7443109 +1 -1.2084641 +1 8 7 4
H 1.11445716 +1 112.5477631 +1 -120.2111358 +1 8 7 14
H 1.11453481 +1 112.5360844 +1 -119.6136214 +1 8 7 15
H 1.11217562 +1 112.3991372 +1 -38.7542854 +1 10 9 3
H 1.11214224 +1 112.3828006 +1 -119.9919585 +1 10 9 17
H 1.11212696 +1 112.3958510 +1 -119.9951882 +1 10 9 18
N 2.12381135 +1 89.8373098 +1 179.9872347 +1 1 4 2
C 1.16771081 +1 179.9465771 +1 80.6370979 +1 20 1 3
C 1.42926317 +1 179.9975646 +1 161.2234738 +1 21 20 4
H 1.11455187 +1 112.4957392 +1 -110.7104978 +1 22 21 4
H 1.11402443 +1 112.7677263 +1 120.1107774 +1 22 21 23
H 1.11443364 +1 112.5739042 +1 120.3090680 +1 22 21 24
N 2.12383005 +1 89.9614236 +1 -179.9554783 +1 1 2 3
C 1.16784488 +1 134.6474703 +1 179.7654617 +1 26 2 1
C 1.42927157 +1 179.9914869 +1 -92.2735084 +1 27 26 2
H 1.11412875 +1 112.7224085 +1 -80.0204455 +1 28 27 2
H 1.11436861 +1 112.6062887 +1 120.3114120 +1 28 27 29
H 1.11456639 +1 112.5037271 +1 119.6635380 +1 28 27 30
N 2.11947465 +1 89.9627106 +1 -89.9375272 +1 1 2 26
C 1.16825055 +1 135.1881645 +1 179.8008966 +1 32 2 1
C 1.43101013 +1 179.9733141 +1 -171.0481502 +1 33 32 2
H 1.11211027 +1 112.3826279 +1 133.3197149 +1 34 33 2
H 1.11210006 +1 112.3944450 +1 119.9820527 +1 34 33 35
H 1.11210619 +1 112.4112105 +1 120.0168965 +1 34 33 36