PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)n2cl2 (cdpycl)
5384 Cd(II)N2Cl2 (CDPYCL)
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ΔHf: -22.7 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.
PM7
Cd(II)N2Cl2 (CDPYCL)
H=-22.7 HR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.26991595 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.22624116 +1 99.9561620 +1 0.0000000 +0 1 2 0
C 2.41588014 +1 150.1513869 +1 6.4411187 +1 3 1 2
C 1.39242316 +1 90.7877620 +1 -174.2920465 +1 4 3 1
C 1.39243188 +1 118.9012795 +1 0.0540430 +1 5 4 3
C 1.35924601 +1 120.9200970 +1 -173.1834665 +1 3 1 4
Cl 2.26875238 +1 99.9413704 +1 155.3114705 +1 1 3 2
N 2.22532370 +1 99.6648419 +1 104.1338190 +1 1 2 3
C 1.35912198 +1 121.0059492 +1 164.3680320 +1 9 1 2
C 1.35923856 +1 120.9736036 +1 -177.1387438 +1 9 1 10
C 1.39731173 +1 122.4165184 +1 -177.6224880 +1 10 9 1
C 1.39742026 +1 122.4233683 +1 177.6592246 +1 11 9 1
C 1.39237611 +1 119.1706321 +1 0.1419887 +1 12 10 9
H 2.10427150 +1 93.1026301 +1 177.6820708 +1 3 1 7
H 1.08829425 +1 148.2894270 +1 179.6045820 +1 4 3 5
H 1.09056395 +1 120.5689079 +1 179.8415315 +1 5 4 6
H 1.08830121 +1 120.9106275 +1 179.7225217 +1 6 5 4
H 1.10488748 +1 116.8659064 +1 -2.8014135 +1 7 3 1
H 1.10501626 +1 116.8740012 +1 179.5698538 +1 10 9 12
H 1.10481250 +1 116.9017458 +1 -179.5252860 +1 11 9 13
H 1.08845056 +1 119.9188699 +1 179.7173592 +1 12 10 14
H 1.08839283 +1 119.9291992 +1 -179.9093266 +1 13 11 9
H 1.09040883 +1 120.5714192 +1 179.8595922 +1 14 12 10
C 1.10494666 +1 35.1708233 +1 -177.6256187 +1 15 3 1