PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
gef4n2 (humcoh)
3909 GeF4N2 (HUMCOH)
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ΔHf: -252.3 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.
PM7
GeF4N2 (HUMCOH)
H=-252.3 HR=PW91D
Ge 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.48029889 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.48066979 +1 89.8576919 +1 0.0000000 +0 1 2 0
N 2.19260509 +1 89.9932797 +1 90.0794757 +1 1 2 3
C 1.34752141 +1 120.2051233 +1 -44.2451154 +1 4 1 2
H 1.10108748 +1 116.7446378 +1 -0.1253650 +1 5 4 1
C 1.34739057 +1 120.1936025 +1 179.8991456 +1 4 1 5
H 1.10095187 +1 116.7686341 +1 0.0225590 +1 7 4 1
C 1.40106408 +1 121.7046645 +1 -179.9557409 +1 5 4 6
H 1.08582103 +1 120.1165692 +1 -179.9931566 +1 9 5 4
C 1.40104123 +1 121.6958465 +1 -179.9546102 +1 7 4 8
H 1.08576376 +1 120.0929724 +1 -179.9888445 +1 11 7 4
C 1.39281642 +1 118.9143516 +1 -179.9956500 +1 11 7 12
H 1.08908281 +1 120.4302177 +1 179.9885398 +1 13 11 7
F 1.48033161 +1 89.9504991 +1 179.9061182 +1 1 4 2
F 1.47888519 +1 90.1444364 +1 122.7999585 +1 1 2 6
N 2.19421080 +1 90.0484903 +1 89.9340963 +1 1 2 16
C 1.34742667 +1 120.1850316 +1 -135.8604478 +1 17 1 2
H 1.10090930 +1 116.7605279 +1 0.0788616 +1 18 17 1
C 1.40110528 +1 121.6870580 +1 179.9988109 +1 18 17 19
H 1.08580810 +1 120.0876104 +1 -179.9772068 +1 20 18 17
C 1.39291067 +1 118.9199501 +1 -179.9907999 +1 20 18 21
C 1.39296198 +1 119.1762764 +1 -0.0122319 +1 22 20 18
C 1.34744701 +1 120.2097003 +1 -179.8771335 +1 17 1 18
H 1.10101116 +1 116.7336140 +1 -0.0693715 +1 24 17 1
H 1.08582793 +1 120.9647799 +1 179.9801245 +1 23 22 20
H 1.08904430 +1 120.4334796 +1 -179.9981542 +1 22 20 23