PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sic3n(plus) (caskiq)
1900 SiC3N(+) (CASKIQ)
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ΔHf: 123.9 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.
CHARGE=1 PM7
SiC3N(+) (CASKIQ)
H=123.9 HR=PW91D
Si 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.87939572 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.84716556 +1 106.6358411 +1 0.0000000 +0 1 2 0
H 2.14185747 +1 92.7517657 +1 -55.1492479 +1 2 1 3
C 1.84646631 +1 106.4701984 +1 120.0903091 +1 1 2 3
C 1.84731165 +1 108.3560446 +1 120.0153502 +1 1 2 5
C 1.36714149 +1 121.9070567 +1 -179.6911680 +1 2 1 4
C 1.39525153 +1 121.6081975 +1 179.3853107 +1 7 2 1
C 1.39288169 +1 119.8844034 +1 -0.0948481 +1 8 7 2
C 1.39414398 +1 118.5242549 +1 0.0642343 +1 9 8 7
C 1.10775506 +1 33.9153418 +1 -179.3043784 +1 4 2 1
H 1.11512959 +1 111.0946792 +1 -173.6574404 +1 3 1 2
H 1.10830350 +1 113.4963736 +1 -119.2175420 +1 3 1 12
H 1.11027904 +1 112.6754943 +1 -122.3132111 +1 3 1 13
H 1.11500973 +1 111.1791418 +1 176.6165517 +1 5 1 2
H 1.11039386 +1 112.6432747 +1 -118.5777788 +1 5 1 15
H 1.10841726 +1 113.4339120 +1 -122.0992163 +1 5 1 16
H 1.11629453 +1 110.6368904 +1 178.0595466 +1 6 1 2
H 1.10907504 +1 113.3484888 +1 118.2509611 +1 6 1 18
H 1.10922303 +1 113.2681592 +1 123.5736183 +1 6 1 19
H 1.10710121 +1 119.2666086 +1 179.9657868 +1 7 2 8
H 1.09772774 +1 119.5335427 +1 -179.9572360 +1 8 7 9
H 1.09852508 +1 120.7661464 +1 179.9924997 +1 9 8 10
H 1.09761538 +1 120.5427548 +1 179.9890342 +1 10 9 8