PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)s2i2 (zzzawd01)
6117 Cd(II)S2I2 (ZZZAWD01)
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ΔHf: -30.3 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.
PM7
Cd(II)S2I2 (ZZZAWD01)
H=-30.3 HR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.51655344 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.51883489 +1 145.9293304 +1 0.0000000 +0 1 2 0
I 2.84854795 +1 103.1701783 +1 -139.0016655 +1 1 2 3
I 2.87726424 +1 99.7704522 +1 -96.5871143 +1 1 2 4
C 1.79087796 +1 95.5066552 +1 -170.3480054 +1 2 1 3
N 1.34855730 +1 120.2301637 +1 -89.1513245 +1 6 2 1
H 1.00647872 +1 123.0034126 +1 172.0845062 +1 7 6 2
H 1.01646377 +1 120.6781250 +1 -165.1850121 +1 7 6 8
N 1.34981897 +1 119.5789764 +1 -174.5209741 +1 6 2 7
H 1.00694421 +1 122.8706685 +1 -171.3214911 +1 10 6 2
H 1.01639500 +1 120.3944409 +1 162.0625672 +1 10 6 11
C 1.78983607 +1 95.4674621 +1 171.2974553 +1 3 1 2
N 1.34946147 +1 120.0837208 +1 89.9995486 +1 13 3 1
H 1.00669849 +1 122.9289608 +1 -171.0329868 +1 14 13 3
H 1.01674218 +1 120.5474590 +1 163.5821613 +1 14 13 15
N 1.34920633 +1 119.7858144 +1 174.7123575 +1 13 3 14
H 1.00678688 +1 122.8730622 +1 171.4621346 +1 17 13 3
H 1.01610092 +1 120.5481828 +1 -163.4849012 +1 17 13 18