Accuracy
Ni(II)C4N (VAXSUI)
3534 Ni(II)C4N (VAXSUI)
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Geometry predicted using PM7
ΔHf: -142.3 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
Ni(II)C4N (VAXSUI)
H=-142.3 HR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.85304192 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.11857077 +1 135.4078918 +1 0.0000000 +0 1 2 0
C 2.08784970 +1 98.3147181 +1 -170.9984241 +1 1 2 3
O 2.43642491 +1 100.4006416 +1 -76.5134859 +1 4 1 2
O 2.24580398 +1 59.6600774 +1 103.0868782 +1 5 4 1
C 2.47423052 +1 76.1228457 +1 -17.1145636 +1 3 1 2
C 2.36513461 +1 170.8440568 +1 69.5275488 +1 7 3 1
C 1.36773916 +1 72.2862910 +1 -94.2985105 +1 4 1 5
C 1.20655701 +1 28.4585640 +1 -3.4345763 +1 5 4 6
C 1.42281029 +1 88.6803281 +1 179.2525927 +1 6 5 4
C 1.35517542 +1 120.6927414 +1 92.2537585 +1 2 1 3
C 1.40457609 +1 122.0235703 +1 -179.9073874 +1 12 2 1
C 1.39115025 +1 119.1549272 +1 0.0552255 +1 13 12 2
C 1.39123673 +1 118.9838751 +1 -0.0332483 +1 14 13 12
C 1.35538355 +1 120.6461208 +1 -179.8891739 +1 2 1 12
H 1.10031304 +1 105.4702808 +1 151.8960261 +1 3 1 7
H 1.10385846 +1 105.0539697 +1 120.8725578 +1 3 1 17
H 2.20796455 +1 55.4772179 +1 -18.1184602 +1 7 3 17
H 1.09546342 +1 134.3551519 +1 0.1897383 +1 8 7 3
H 1.09528025 +1 93.2503752 +1 -124.4188103 +1 8 7 20
H 1.09547177 +1 93.2051687 +1 -110.5609547 +1 8 7 21
H 1.10402661 +1 122.4295225 +1 95.1502397 +1 9 4 1
H 1.10005877 +1 122.6429438 +1 168.6481820 +1 9 4 23
H 1.10998635 +1 102.8589012 +1 -122.0948133 +1 4 1 9
H 1.09498296 +1 110.3290959 +1 60.5737539 +1 11 6 5
H 1.09600124 +1 102.9018758 +1 118.9102560 +1 11 6 26
H 1.09536249 +1 110.0566878 +1 119.1356650 +1 11 6 27
H 1.10089030 +1 117.8578320 +1 179.8494543 +1 12 2 13
H 1.08675832 +1 119.5833112 +1 -179.8018027 +1 13 12 14
H 1.08906418 +1 120.5191781 +1 -179.9886679 +1 14 13 15
H 1.08678156 +1 121.2396768 +1 179.8165386 +1 15 14 13
H 1.10074131 +1 117.9034872 +1 -0.2232377 +1 16 2 1
O 1.20634196 +1 100.4452402 +1 168.7609338 +1 7 3 19
O 1.36681915 +1 138.0797430 +1 -177.6076575 +1 7 3 34
C 1.10992950 +1 37.5677165 +1 -5.0050424 +1 19 7 3