PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Co(III)N5Cl(2plus) (ADETCO)
3491 Co(III)N5Cl(2+) (ADETCO)
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ΔHf: 254.0 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 PM7
Co(III)N5Cl(2+) (ADETCO)
H=254.0 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.21160512 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.03549237 +1 85.5971375 +1 0.0000000 +0 1 2 0
N 2.02475463 +1 92.2230708 +1 -179.9654732 +1 1 2 3
N 2.03860112 +1 86.5653828 +1 -86.3939335 +1 1 2 4
N 2.03625725 +1 86.6918239 +1 172.7897874 +1 1 2 5
N 2.05951598 +1 93.5361917 +1 -176.0204240 +1 1 6 2
C 1.51774655 +1 107.8633675 +1 94.2569098 +1 5 1 2
C 1.50700480 +1 105.3178447 +1 -60.5628271 +1 4 1 2
C 1.50690667 +1 105.3346928 +1 121.1166397 +1 4 1 9
C 1.51782327 +1 107.9650325 +1 -93.9864406 +1 6 1 2
H 1.03784174 +1 106.6090513 +1 -8.6452771 +1 3 1 2
H 1.01973172 +1 112.8818809 +1 117.2593319 +1 3 1 12
H 1.01843384 +1 114.4404605 +1 123.9829870 +1 3 1 13
H 1.03527901 +1 113.5448627 +1 119.5017509 +1 4 1 10
H 1.04321982 +1 104.5985331 +1 -115.9632374 +1 5 1 8
H 1.02484678 +1 117.6288699 +1 -118.6742957 +1 5 1 16
H 1.04276179 +1 104.7866506 +1 116.1389086 +1 6 1 11
H 1.02475649 +1 117.2569480 +1 118.6615662 +1 6 1 18
H 1.02091423 +1 111.2971387 +1 130.3862615 +1 7 1 4
H 1.01961884 +1 111.8865712 +1 -119.9118944 +1 7 1 20
H 1.02065911 +1 111.1836012 +1 -120.1433155 +1 7 1 21
H 1.12260334 +1 110.7641850 +1 -150.2120263 +1 8 5 1
H 1.11286129 +1 108.9301223 +1 -116.8814683 +1 8 5 23
H 1.12207039 +1 109.7168789 +1 72.8428444 +1 9 4 1
H 1.11798046 +1 111.8468151 +1 117.3968975 +1 9 4 25
H 1.12212946 +1 109.6893277 +1 -72.8535360 +1 10 4 1
H 1.11795551 +1 111.8873942 +1 -117.3906756 +1 10 4 27
H 1.12262696 +1 110.7347744 +1 149.8361192 +1 11 6 1
H 1.11278604 +1 108.9484199 +1 116.8791627 +1 11 6 29