Accuracy
V(IV)O3N3 (CAGSAE)
3048 V(IV)O3N3 (CAGSAE)
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Geometry predicted using PM7
ΔHf: -206.6 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.
UHF PM7
V(IV)O3N3 (CAGSAE)
H=-206.6 HR=PW91D
V 0.03691918 +1 0.02567528 +1 -0.05649143 +1
O 1.59140085 +1 -0.01645750 +1 0.01191973 +1
O -0.36265955 +1 1.85451308 +1 -0.06634546 +1
O -0.34291904 +1 -0.39369421 +1 -1.84805884 +1
O -1.55139922 +1 3.72618773 +1 0.01666288 +1
O -1.54411919 +1 -0.66798077 +1 -3.69810564 +1
N -2.39329729 +1 0.22169678 +1 -0.32452455 +1
N -0.52881778 +1 0.06363013 +1 2.03224522 +1
N -0.49571853 +1 -2.01557940 +1 0.40509340 +1
C -0.40192863 +1 1.13601514 +1 2.84983370 +1
C -0.92199635 +1 1.15064565 +1 4.14099334 +1
C -1.59420619 +1 0.00754203 +1 4.61453166 +1
C -1.70889324 +1 -1.10401074 +1 3.81271963 +1
C -1.14767677 +1 -1.08826972 +1 2.50317529 +1
C -1.13389417 +1 -2.20690133 +1 1.62525160 +1
C -1.68522347 +1 -3.48297986 +1 1.94189946 +1
C -1.53298899 +1 -4.52612781 +1 1.06026108 +1
C -0.83223827 +1 -4.33175667 +1 -0.14720899 +1
C -0.32949042 +1 -3.06648895 +1 -0.43359042 +1
C -1.48335899 +1 2.53070882 +1 -0.11364360 +1
C -2.74301369 +1 1.66538087 +1 -0.33276715 +1
C -2.72351880 +1 -0.45107188 +1 -1.60561720 +1
C -1.46946674 +1 -0.50280949 +1 -2.50827414 +1
H 0.13564974 +1 2.00809218 +1 2.43408387 +1
H -0.80856445 +1 2.02471857 +1 4.77102671 +1
H -2.01344315 +1 0.01202872 +1 5.62072740 +1
H -2.20669068 +1 -2.00235975 +1 4.16282879 +1
H -2.20666447 +1 -3.61274070 +1 2.88475576 +1
H -1.94346957 +1 -5.50998641 +1 1.28657962 +1
H -0.68376507 +1 -5.15434683 +1 -0.83588528 +1
H 0.22789667 +1 -2.86427970 +1 -1.36603371 +1
H -2.86472128 +1 -0.25470078 +1 0.46139453 +1
H -3.20869855 +1 1.99190384 +1 -1.29133633 +1
H -3.47145339 +1 1.91046126 +1 0.47300124 +1
H -3.54957224 +1 0.04165237 +1 -2.16444257 +1
H -3.04903659 +1 -1.50180337 +1 -1.42162173 +1