Accuracy
Co(II)N6(2plus) (QICSOK)
3450 Co(II)N6(2+) (QICSOK)
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Geometry predicted using PM7
ΔHf: 280.9 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 PM7
Co(II)N6(2+) (QICSOK)
H=280.9 HR=PW91D
N 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Co 2.04246436 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.04070039 +1 84.8743376 +1 0.0000000 +0 2 1 0
N 2.04193081 +1 90.5495140 +1 -92.3184605 +1 2 1 3
N 2.04093709 +1 175.9753207 +1 138.1911214 +1 2 1 4
C 1.52505388 +1 110.2170304 +1 -12.7600806 +1 3 2 1
C 1.52488842 +1 110.0438402 +1 -105.3879513 +1 4 2 1
C 1.52562598 +1 110.3654002 +1 170.6453510 +1 5 2 4
C 1.52526580 +1 110.3602559 +1 -11.5621095 +1 1 2 3
C 1.52870682 +1 109.0975049 +1 35.1043693 +1 7 4 2
N 1.52491187 +1 109.0814830 +1 -44.9572351 +1 10 7 4
N 2.04138284 +1 92.2910201 +1 78.8596816 +1 2 1 9
C 1.52550740 +1 110.3970930 +1 170.8926538 +1 12 2 1
H 1.11093711 +1 108.4487537 +1 -86.9782872 +1 6 3 2
H 1.11661545 +1 109.9558333 +1 -116.5535899 +1 6 3 14
H 1.11673555 +1 110.0247594 +1 121.9234261 +1 7 4 10
H 1.11086841 +1 108.4767838 +1 116.6010003 +1 7 4 16
H 1.11106589 +1 108.4434348 +1 -87.5674378 +1 8 5 2
H 1.11662116 +1 109.9135429 +1 -116.5775534 +1 8 5 18
H 1.11641537 +1 110.0043752 +1 155.4017585 +1 9 1 2
H 1.11091004 +1 108.5268443 +1 116.6505526 +1 9 1 20
H 1.11116936 +1 111.3214761 +1 119.7461213 +1 10 7 11
H 1.11658745 +1 110.9549548 +1 118.8704577 +1 10 7 22
H 1.11085257 +1 108.4621644 +1 -87.8171199 +1 13 12 2
H 1.11642973 +1 109.9401802 +1 -116.5914147 +1 13 12 24
H 1.03060531 +1 109.1366808 +1 -122.1050644 +1 3 2 6
H 1.03135840 +1 108.4909194 +1 -116.3700014 +1 3 2 26
H 1.03107404 +1 108.6416839 +1 121.4652214 +1 4 2 7
H 1.03041454 +1 109.1931423 +1 116.5201177 +1 4 2 28
H 1.03075614 +1 109.0270487 +1 -122.1433380 +1 5 2 8
H 1.03127818 +1 108.4939428 +1 -116.2746982 +1 5 2 30
H 1.03119094 +1 108.5600158 +1 121.5643625 +1 1 2 9
H 1.03049085 +1 109.0256129 +1 116.3591355 +1 1 2 32
H 1.03054691 +1 110.9092024 +1 154.9204493 +1 11 10 7
H 1.03112881 +1 110.8209273 +1 118.7755128 +1 11 10 34
H 1.03060101 +1 109.0076700 +1 -122.1179087 +1 12 2 13
H 1.03123876 +1 108.4550719 +1 -116.2726374 +1 12 2 36