PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Co(III)S6 (TDTCCO)
3487 Co(III)S6 (TDTCCO)
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ΔHf: -24.9 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.
UHF PM7
Co(III)S6 (TDTCCO)
H=-24.9 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.31944373 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.31984903 +1 77.3782589 +1 0.0000000 +0 1 2 0
C 2.78534115 +1 133.1449037 +1 84.5032679 +1 1 2 3
H 2.89984449 +1 129.5378078 +1 0.9557847 +1 3 1 2
H 4.73089928 +1 94.3669856 +1 152.8147481 +1 1 2 4
H 2.05180433 +1 155.2757272 +1 -163.8571652 +1 4 1 2
H 1.70981384 +1 101.9447681 +1 -1.0176897 +1 5 3 1
H 1.70947818 +1 79.5147141 +1 -92.2183525 +1 6 1 2
H 1.70890368 +1 65.4355570 +1 175.7372750 +1 7 4 1
N 1.00886417 +1 32.0794565 +1 0.1816115 +1 8 5 3
N 1.00892236 +1 47.4144999 +1 -0.1982156 +1 6 1 9
N 1.00869164 +1 32.0849940 +1 0.0194214 +1 10 7 4
S 2.31880019 +1 93.3020987 +1 28.3644146 +1 1 2 6
S 1.74754295 +1 56.0218077 +1 -5.1227729 +1 4 1 7
S 2.31826780 +1 94.9138303 +1 -77.6446151 +1 1 2 14
S 1.74870312 +1 56.0510917 +1 -178.3375286 +1 4 1 15
C 1.33048195 +1 122.1558534 +1 -179.8796657 +1 11 8 5
C 1.33050662 +1 122.1762823 +1 -0.5916556 +1 12 6 1