PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)o4n2 (bunvub10)
5362 Cd(II)O4N2 (BUNVUB10)
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ΔHf: -308.6 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)O4N2 (BUNVUB10)
H=-308.6 HR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.07522927 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.48000103 +1 68.9203086 +1 0.0000000 +0 1 2 0
O 2.98111297 +1 118.3954873 +1 27.4562634 +1 1 2 3
O 2.25008342 +1 139.1458645 +1 -10.0118211 +1 3 1 2
N 2.12657782 +1 133.7314491 +1 160.6221149 +1 1 2 4
O 2.18016641 +1 114.9333034 +1 -95.5780184 +1 1 2 6
O 2.24376701 +1 121.7485702 +1 -129.6184380 +1 1 2 7
C 1.52794147 +1 110.4928852 +1 -85.1362285 +1 6 1 2
C 1.28377926 +1 118.2938566 +1 122.2160138 +1 7 1 2
C 1.51836930 +1 112.0542652 +1 79.0657830 +1 9 6 1
O 1.20563045 +1 127.3279463 +1 169.7155788 +1 10 7 1
H 3.15845453 +1 76.8791946 +1 -58.2967126 +1 5 3 1
H 1.76378327 +1 115.0648254 +1 71.6619374 +1 13 5 3
H 1.78651813 +1 58.9233096 +1 -84.5546536 +1 14 13 5
H 0.97931119 +1 71.8647621 +1 103.9849024 +1 4 1 2
H 1.02664119 +1 114.8905997 +1 123.9869222 +1 6 1 9
H 1.00635256 +1 98.6265833 +1 18.0768300 +1 8 1 2
H 1.11199103 +1 109.7419208 +1 124.7377206 +1 9 6 11
H 1.10521431 +1 109.8964326 +1 -171.6214989 +1 11 9 6
H 1.09763453 +1 113.1527584 +1 117.5954582 +1 11 9 20
H 1.09513863 +1 112.7826042 +1 122.9916846 +1 11 9 21
H 1.04324240 +1 106.4576525 +1 -77.5423072 +1 2 1 3
H 0.97784955 +1 79.9367428 +1 -111.6255652 +1 4 1 16
H 1.03790515 +1 106.4313598 +1 118.4475737 +1 6 1 17
H 1.03636209 +1 95.8152324 +1 99.7361647 +1 8 1 18
H 1.03033756 +1 113.2296286 +1 -118.7654533 +1 2 1 23
H 2.17848566 +1 142.0945410 +1 -124.7320881 +1 2 1 27
C 1.10913809 +1 41.4695917 +1 2.3459193 +1 28 2 1
C 1.09562946 +1 36.8643584 +1 39.1521830 +1 14 13 15
C 1.20742685 +1 25.0698691 +1 42.6822207 +1 5 3 13