PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sn(iv)s4i2 (carsnb)
6125 Sn(IV)S4I2 (CARSNB)
(Previous)
(Back)
(Next)
ΔHf: -133.6 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
Sn(IV)S4I2 (CARSNB)
H=-133.6 HR=PW91D
Sn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.92361644 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.92214537 +1 100.6557887 +1 0.0000000 +0 1 2 0
S 2.61689986 +1 87.7205460 +1 160.8202042 +1 1 2 3
S 2.55605258 +1 102.4553122 +1 -67.8268813 +1 1 2 4
O 2.57626375 +1 115.5589587 +1 80.0840646 +1 5 1 2
C 1.45823291 +1 157.6064301 +1 0.3839913 +1 6 5 1
C 1.51396506 +1 102.2456618 +1 -178.0667957 +1 7 6 5
S 2.55745101 +1 89.8314269 +1 165.5097568 +1 1 2 5
S 2.61392729 +1 157.9701071 +1 -14.8915584 +1 1 2 9
C 1.72188272 +1 87.0550991 +1 17.3565842 +1 10 1 2
O 1.29600901 +1 129.1767342 +1 177.9993879 +1 11 10 1
C 1.45819640 +1 120.0171590 +1 -0.7668082 +1 12 11 10
C 1.51398947 +1 102.2265169 +1 179.7620058 +1 13 12 11
H 1.10534967 +1 108.6007477 +1 119.7358769 +1 7 6 8
H 1.10443766 +1 108.6330321 +1 120.4526700 +1 7 6 15
H 1.10528014 +1 108.5184965 +1 119.7145383 +1 13 12 14
H 1.10438982 +1 108.7327340 +1 120.4367231 +1 13 12 17
H 1.10000291 +1 111.9094366 +1 -60.5197370 +1 8 7 6
H 1.10055258 +1 111.8517595 +1 119.7939276 +1 8 7 19
H 1.09909677 +1 110.9718538 +1 120.0632977 +1 8 7 20
H 1.09990256 +1 111.9330563 +1 -61.8104571 +1 14 13 12
H 1.10073518 +1 111.8151913 +1 119.7963196 +1 14 13 22
H 1.09909873 +1 110.9850141 +1 120.0081971 +1 14 13 23
C 1.29615364 +1 37.6500313 +1 2.1162517 +1 6 5 7