PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
gold(i) di-cyanide, anion
7807 Gold(I) di-cyanide, anion
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ΔHf: 54.9 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.
I.P.: 2.8 eV, 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=-1 PM7
Gold(I) di-cyanide, anion
I=2.759 IR=PW91D H=54.9 HR=PW91D
Au 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.12301085 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.16430507 +1 179.9997568 +1 180.0000000 +0 2 1 0
C 2.12301086 +1 179.9998824 +1 0.0000000 +1 1 2 3
N 1.16430507 +1 179.9998971 +1 180.0000000 +1 4 1 2