PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
te(iv)c2i2 (didmte)
6129 Te(IV)C2I2 (DIDMTE)
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ΔHf: -12.9 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
Te(IV)C2I2 (DIDMTE)
H=-12.9 HR=PW91D
Te 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.13315678 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.13310861 +1 99.0513412 +1 0.0000000 +0 1 2 0
I 2.87898442 +1 88.1784239 +1 87.9060885 +1 1 2 3
I 2.87900989 +1 90.4273132 +1 -178.3903983 +1 1 2 4
H 1.09225861 +1 110.8852770 +1 -32.0536055 +1 2 1 3
H 1.09293951 +1 112.0451428 +1 120.4967732 +1 2 1 6
H 1.09380675 +1 110.5810253 +1 120.0506978 +1 2 1 7
H 1.09376434 +1 110.5865031 +1 152.4952123 +1 3 1 2
H 1.09302331 +1 112.0308614 +1 119.9761518 +1 3 1 9
H 1.09230089 +1 110.9074665 +1 120.4121626 +1 3 1 10