PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)(en)3
5353 Cd(II)(en)3
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ΔHf: 271.4 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)(en)3
H=271.4 HR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.31121221 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.30730604 +1 75.9626479 +1 0.0000000 +0 1 2 0
N 2.30943985 +1 93.2965704 +1 99.9650056 +1 1 2 3
N 2.30965002 +1 163.3930601 +1 -48.8224296 +1 1 2 4
N 2.31150701 +1 92.3837147 +1 141.9076420 +1 1 2 5
N 2.30950291 +1 100.4453511 +1 76.1360667 +1 1 2 6
C 1.50873162 +1 111.5788156 +1 14.1515169 +1 3 1 2
C 1.50846951 +1 111.4660967 +1 14.2165417 +1 2 1 3
C 1.50850547 +1 111.5197251 +1 65.0751995 +1 5 1 2
C 1.50855128 +1 111.5740058 +1 -153.1239232 +1 4 1 2
C 1.50861882 +1 111.5458876 +1 -75.6535377 +1 7 1 2
C 1.50843069 +1 111.5037394 +1 114.3204068 +1 6 1 2
H 1.11388584 +1 108.9998262 +1 81.4128356 +1 8 3 1
H 1.11388009 +1 109.0055496 +1 81.3688653 +1 9 2 1
H 1.11383266 +1 109.0011415 +1 81.2629750 +1 10 5 1
H 1.11386484 +1 109.0068254 +1 81.5133883 +1 11 4 1
H 1.11380706 +1 109.0025313 +1 81.4181469 +1 12 7 1
H 1.11385554 +1 109.0000035 +1 81.4500920 +1 13 6 1
H 1.11649589 +1 111.3443086 +1 116.9827975 +1 13 6 19
H 1.11648879 +1 111.3309115 +1 116.9994856 +1 8 3 14
H 1.11650287 +1 111.3257878 +1 116.9761818 +1 12 7 18
H 1.11644319 +1 111.3575486 +1 117.0214508 +1 9 2 15
H 1.11646997 +1 111.3531763 +1 117.0011473 +1 10 5 16
H 1.11643175 +1 111.3450326 +1 117.0031256 +1 11 4 17
H 1.02605216 +1 110.5782189 +1 121.8076997 +1 2 1 9
H 1.02626810 +1 110.5063466 +1 121.8136568 +1 3 1 8
H 1.02618153 +1 110.5451203 +1 121.7958320 +1 5 1 10
H 1.02623508 +1 110.5165259 +1 121.8308179 +1 4 1 11
H 1.02610977 +1 110.5195851 +1 121.7753847 +1 6 1 13
H 1.02625445 +1 110.5237953 +1 121.8045168 +1 7 1 12
H 1.02601829 +1 109.5050423 +1 117.0860938 +1 2 1 26
H 1.02606279 +1 109.5248622 +1 117.0367166 +1 7 1 31
H 1.02618080 +1 109.5055309 +1 117.0251520 +1 3 1 27
H 1.02605593 +1 109.4826402 +1 117.0158568 +1 4 1 29
H 1.02610027 +1 109.5123583 +1 117.0549777 +1 5 1 28
H 1.02591898 +1 109.5549548 +1 117.0537417 +1 6 1 30