PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
V(V)S6O (BIRYOO10)
3096 V(V)S6O (BIRYOO10)
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ΔHf: -209.8 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.
PULAY RELSCF=100 PM7
V(V)S6O (BIRYOO10)
H=-209.8 HR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.38095112 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.47470002 +1 78.3486839 +1 0.0000000 +0 1 2 0
S 2.38679153 +1 85.5054791 +1 -85.0734807 +1 1 2 3
S 2.25466097 +1 130.4289314 +1 77.0690188 +1 1 2 4
S 2.40621634 +1 139.2787659 +1 -165.0229711 +1 1 2 5
S 2.31063181 +1 61.4618863 +1 6.7675079 +1 1 2 6
O 1.58539933 +1 98.0516900 +1 -102.1425698 +1 1 2 7
O 2.57254252 +1 84.4148413 +1 -52.5313618 +1 2 1 3
O 2.55204274 +1 90.9881958 +1 -121.3237419 +1 5 1 2
O 2.58037498 +1 83.2240659 +1 -120.1042639 +1 7 1 2
C 1.32699478 +1 35.1464483 +1 40.6743352 +1 9 2 1
C 1.32576236 +1 44.0223273 +1 36.1723088 +1 10 5 1
C 1.31064623 +1 39.0868120 +1 -50.7831523 +1 11 7 1
C 1.44441031 +1 144.6206967 +1 -63.3581690 +1 9 2 12
C 1.52214235 +1 101.6774655 +1 -138.8001049 +1 15 9 2
C 1.45242554 +1 162.4711452 +1 -9.7178254 +1 10 5 13
C 1.51760004 +1 101.8669242 +1 -164.8435081 +1 17 10 5
C 1.45337464 +1 156.9701447 +1 26.0642481 +1 11 7 14
C 1.51860642 +1 101.9006908 +1 155.3039218 +1 19 11 7
H 1.10622538 +1 109.7671474 +1 118.8975134 +1 15 9 16
H 1.10167822 +1 109.6400890 +1 121.3999506 +1 15 9 21
H 1.09595511 +1 110.7381239 +1 176.5711406 +1 16 15 9
H 1.09750892 +1 111.6194957 +1 120.8431179 +1 16 15 23
H 1.10027393 +1 110.9631647 +1 119.3859207 +1 16 15 24
H 1.10423043 +1 108.0890422 +1 -119.6456525 +1 17 10 18
H 1.10569320 +1 110.0679245 +1 -120.6073822 +1 17 10 26
H 1.09820271 +1 111.8451421 +1 -59.1731805 +1 18 17 10
H 1.09713471 +1 110.8171887 +1 -120.4622222 +1 18 17 28
H 1.10060812 +1 111.4533966 +1 -119.7470056 +1 18 17 29
H 1.10641823 +1 109.3676894 +1 -119.3123620 +1 19 11 20
H 1.10346037 +1 108.5233253 +1 -120.5357051 +1 19 11 31
H 1.10091170 +1 111.0521438 +1 -57.5143844 +1 20 19 11
H 1.09806904 +1 111.7398485 +1 119.4518254 +1 20 19 33
H 1.09655649 +1 110.8120271 +1 120.8465987 +1 20 19 34