Accuracy
Vanadium(III) EDTA
3061 Vanadium(III) EDTA
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Geometry predicted using PM7
ΔHf: -401.6 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 UHF PULAY PM7
Vanadium(III) EDTA
H=-401.6 HR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.26580680 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.26586703 +1 79.7302528 +1 0.0000000 +0 1 2 0
O 1.84180883 +1 78.7094286 +1 168.6593902 +1 1 2 3
O 1.89611265 +1 87.2988190 +1 -89.9176214 +1 1 2 4
O 1.89599539 +1 78.4319764 +1 -168.1050905 +1 1 2 5
C 1.48151429 +1 101.6570341 +1 -134.7556205 +1 3 1 2
C 1.48552075 +1 107.6575706 +1 119.9499241 +1 3 1 7
C 1.48551617 +1 107.7132672 +1 -14.7139078 +1 2 1 3
C 1.56242299 +1 108.1702736 +1 -33.9129137 +1 7 3 1
O 1.21410479 +1 119.2781056 +1 -160.2277306 +1 10 7 3
C 1.28734097 +1 124.3481413 +1 -90.0982592 +1 5 1 2
O 1.21838090 +1 125.1686693 +1 177.6702340 +1 12 5 1
H 1.11132105 +1 112.0723794 +1 163.0531331 +1 8 3 1
H 1.11129920 +1 112.0388953 +1 162.9023496 +1 9 2 1
C 1.30196776 +1 120.8771007 +1 -28.2248356 +1 4 1 2
O 1.21400603 +1 125.3725546 +1 -166.3422391 +1 16 4 1
C 1.28732643 +1 124.3528692 +1 -9.9479883 +1 6 1 2
O 1.21838029 +1 125.2239699 +1 177.3756329 +1 18 6 1
H 1.11695299 +1 109.4809870 +1 118.4466980 +1 8 3 14
H 1.11679542 +1 109.4889063 +1 118.5372847 +1 9 2 15
C 1.48091955 +1 107.3496281 +1 122.0261067 +1 2 1 9
C 1.48106671 +1 107.3599569 +1 121.9509411 +1 3 1 8
C 1.48161980 +1 101.5928323 +1 118.0521511 +1 2 1 22
O 1.30199591 +1 115.3573904 +1 178.8544762 +1 10 7 11
H 1.11373851 +1 111.6257677 +1 95.3088456 +1 22 2 1
H 1.10645179 +1 113.3103055 +1 121.0985713 +1 22 2 26
H 1.10641589 +1 113.2824877 +1 -143.3501368 +1 23 3 1
H 1.11380943 +1 111.6379758 +1 -121.0726285 +1 23 3 28
H 1.11692280 +1 111.3648979 +1 81.9752869 +1 24 2 1
H 1.10649486 +1 113.4613043 +1 121.7841416 +1 24 2 30
H 1.11700276 +1 111.3416438 +1 116.0174317 +1 7 3 10
H 1.10635900 +1 113.4581049 +1 121.8122420 +1 7 3 32