PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)n6(2plus) (encdss)
5356 Cd(II)N6(2+) (ENCDSS)
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ΔHf: 271.3 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 PM7
Cd(II)N6(2+) (ENCDSS)
H=271.3 HR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.30826660 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.30725855 +1 75.7044897 +1 0.0000000 +0 1 2 0
N 2.31022552 +1 91.9806683 +1 -165.1030137 +1 1 2 3
N 2.30815978 +1 92.4565126 +1 -92.5047440 +1 1 2 4
N 2.30994226 +1 102.5433911 +1 168.2462081 +1 1 2 5
N 2.30647745 +1 161.4427978 +1 142.1396460 +1 1 2 6
C 1.50788618 +1 111.8910340 +1 88.1157359 +1 4 1 2
C 1.50796238 +1 111.9317781 +1 -179.5506422 +1 5 1 2
C 1.50805324 +1 111.9706540 +1 -102.7410330 +1 6 1 2
C 1.50817219 +1 111.9660798 +1 37.6067226 +1 7 1 2
H 2.17853815 +1 138.3937656 +1 -1.7975053 +1 2 1 3
H 1.78571119 +1 64.7027319 +1 -61.3754886 +1 12 2 1
H 2.14776235 +1 105.5677055 +1 -43.6678945 +1 3 1 2
H 1.78450358 +1 66.5352795 +1 142.0571190 +1 14 3 1
H 1.02706307 +1 107.6791438 +1 107.2219462 +1 2 1 12
H 1.02551772 +1 111.8865852 +1 116.6307574 +1 2 1 16
H 1.02555996 +1 111.7591870 +1 -92.9753777 +1 3 1 14
H 1.02721110 +1 107.5774364 +1 -116.4687353 +1 3 1 18
H 1.02533350 +1 111.8872875 +1 -123.2221434 +1 4 1 8
H 1.02699011 +1 107.6257763 +1 -116.5993048 +1 4 1 20
H 1.02545654 +1 111.8290519 +1 -123.1896567 +1 5 1 9
H 1.02708552 +1 107.6429027 +1 -116.5876275 +1 5 1 22
H 1.02703185 +1 107.6266321 +1 120.2228165 +1 6 1 10
H 1.02542914 +1 111.8243050 +1 116.5880942 +1 6 1 24
H 1.02708757 +1 107.6554133 +1 120.2279867 +1 7 1 11
H 1.02557072 +1 111.7973373 +1 116.5998864 +1 7 1 26
H 1.11364413 +1 109.0648614 +1 -81.5187222 +1 8 4 1
H 1.11675176 +1 111.3348224 +1 -117.0216570 +1 8 4 28
H 1.11368043 +1 109.0609620 +1 -81.8707454 +1 9 5 1
H 1.11681138 +1 111.3269994 +1 -116.9914595 +1 9 5 30
H 1.11674499 +1 111.3060629 +1 161.1567039 +1 10 6 1
H 1.11365978 +1 109.0528421 +1 116.9476311 +1 10 6 32
H 1.11679013 +1 111.2996241 +1 161.2939425 +1 11 7 1
H 1.11370368 +1 109.0540231 +1 116.9458268 +1 11 7 34
C 1.11381751 +1 36.8679002 +1 38.7602510 +1 13 12 2
C 1.11670585 +1 36.7712761 +1 -38.7247253 +1 15 14 3