PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Co(III)N3Cl3 (AMPRCO)
3502 Co(III)N3Cl3 (AMPRCO)
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ΔHf: -159.2 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)N3Cl3 (AMPRCO)
H=-159.2 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.22996640 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.23813599 +1 94.4681680 +1 0.0000000 +0 1 2 0
Cl 2.25369426 +1 93.0698272 +1 -179.9025820 +1 1 3 2
N 2.02885305 +1 91.8254803 +1 -84.1517959 +1 1 2 3
N 2.07762235 +1 88.5691502 +1 -95.7496215 +1 1 2 5
N 2.03001352 +1 91.6265238 +1 -96.1248974 +1 1 2 6
C 1.49967244 +1 120.6280371 +1 -60.9555918 +1 5 1 2
C 1.53292168 +1 109.7571641 +1 -50.3804259 +1 8 5 1
C 1.50948254 +1 114.9502946 +1 62.2299601 +1 6 1 2
C 1.50953542 +1 114.5812356 +1 -125.2753004 +1 6 1 10
C 1.53291569 +1 110.9607998 +1 -56.4560757 +1 11 6 1
C 1.49946808 +1 121.0058019 +1 62.7927018 +1 7 1 2
H 1.03839245 +1 101.5115939 +1 122.1356562 +1 5 1 8
H 1.03237581 +1 103.7799507 +1 112.2616528 +1 5 1 14
H 1.04449366 +1 101.0539642 +1 -117.2816979 +1 6 1 11
H 1.03820964 +1 101.4412198 +1 -122.3699725 +1 7 1 13
H 1.03275145 +1 103.4027916 +1 -112.1244880 +1 7 1 17
H 1.11718977 +1 107.6577741 +1 120.5995511 +1 8 5 9
H 1.11187354 +1 110.2922478 +1 117.1071725 +1 8 5 19
H 1.10841172 +1 109.7533260 +1 -164.0523346 +1 9 8 5
H 1.11166543 +1 110.2870555 +1 116.1381144 +1 9 8 21
H 1.11774644 +1 107.4758795 +1 -64.6906266 +1 10 6 1
H 1.11154856 +1 110.2507968 +1 -116.6658168 +1 10 6 23
H 1.11775747 +1 107.4514629 +1 121.0656719 +1 11 6 12
H 1.11155321 +1 110.2646954 +1 116.6607442 +1 11 6 25
H 1.10816868 +1 109.7006605 +1 -156.9221078 +1 12 11 6
H 1.11209800 +1 110.6423105 +1 116.2508288 +1 12 11 27
H 1.11683737 +1 107.7264780 +1 -72.1007631 +1 13 7 1
H 1.11202956 +1 110.2702571 +1 -117.0691889 +1 13 7 29