PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ba(edta)
6349 Barium EDTA WARNING
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ΔHf: -686.0 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=-2 PM7
Barium EDTA WARNING
H=-686.0 HR=PW91D
Ba 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 3.84426670 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.89691958 +1 61.6331352 +1 0.0000000 +0 1 2 0
O 2.65148049 +1 52.7320775 +1 -95.5951299 +1 1 2 3
O 2.73423953 +1 75.4373418 +1 158.5104111 +1 1 2 4
C 1.46985790 +1 55.5294938 +1 -130.8407923 +1 2 1 3
C 1.49101821 +1 99.0420844 +1 -137.4005783 +1 3 1 2
C 1.49576859 +1 109.1385276 +1 112.7147788 +1 3 1 7
C 1.53440247 +0 84.5711382 +1 121.1954190 +1 2 1 6
C 1.57134106 +1 111.7653765 +1 -55.2169537 +1 7 3 1
O 1.22761448 +1 116.8864653 +1 -120.1146820 +1 10 7 3
C 1.24952070 +1 126.8294641 +1 -60.7573966 +1 5 1 2
O 1.23211156 +1 127.0705105 +1 160.1454717 +1 12 5 1
H 1.10897659 +1 111.4216965 +1 -169.2848489 +1 8 3 1
H 1.11008037 +1 103.1746206 +1 168.3871610 +1 9 2 1
C 1.56711615 +1 118.8007191 +1 -86.3759114 +1 6 2 1
O 1.22408196 +1 120.2784624 +1 -63.7307012 +1 16 6 2
C 1.24974911 +1 143.1542465 +1 3.5930459 +1 4 1 2
O 1.23586139 +1 125.2645901 +1 162.5095158 +1 18 4 1
H 1.11688840 +1 106.2744131 +1 115.5804497 +1 8 3 14
H 1.11149287 +1 106.6222565 +1 112.5302473 +1 9 2 15
C 1.45698566 +1 93.3137351 +1 116.6588971 +1 2 1 9
C 1.47781698 +1 115.5647643 +1 128.6676456 +1 3 1 8
O 1.26455339 +1 112.6737129 +1 -174.2514239 +1 16 6 17
O 1.25596057 +1 115.6584652 +1 -175.5561111 +1 10 7 11
H 1.11350036 +1 106.4312177 +1 -148.1951695 +1 22 2 1
H 1.11968458 +1 107.3068641 +1 -113.1191967 +1 22 2 26
H 1.10245856 +1 113.6136596 +1 -152.3584071 +1 23 3 1
H 1.11129113 +1 110.6844232 +1 -120.0824314 +1 23 3 28
H 1.12640667 +1 112.2488705 +1 127.6436320 +1 6 2 16
H 1.11471629 +1 105.8042015 +1 113.9362878 +1 6 2 30
H 1.11396339 +1 107.6959040 +1 115.8775034 +1 7 3 10
H 1.10112720 +1 113.6452362 +1 120.5862096 +1 7 3 32