Accuracy
Vanadium(III) EDTA r
3060 Vanadium(III) EDTA (Geo)
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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
<V-N> <><N-V-N> <V-O> GR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.19343000 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.22892106 +1 87.2537130 +1 0.0000000 +0 1 2 0
O 2.02550200 +1 76.8308192 +1 166.7715327 +1 1 2 3
O 1.88174375 +1 89.4250371 +1 -87.9516089 +1 1 2 4
O 1.87884536 +1 79.8110019 +1 -170.6152350 +1 1 2 5
C 1.47852401 +1 103.5596087 +1 -135.9117190 +1 3 1 2
C 1.48963203 +1 99.9406686 +1 118.6322505 +1 3 1 7
C 1.49283805 +1 101.7534643 +1 -11.5230403 +1 2 1 3
C 1.56679625 +1 107.6593421 +1 -32.2409768 +1 7 3 1
O 1.21312573 +1 119.2653226 +1 -162.4883743 +1 10 7 3
C 1.28954436 +1 124.8577270 +1 -95.6808889 +1 5 1 2
O 1.21643513 +1 125.4604938 +1 179.6140022 +1 12 5 1
H 1.11279957 +1 111.3737423 +1 164.8633758 +1 8 3 1
H 1.11270634 +1 111.2680836 +1 160.5244295 +1 9 2 1
C 1.28114373 +1 116.9405853 +1 -30.0802383 +1 4 1 2
O 1.21819607 +1 126.6755315 +1 -165.4826882 +1 16 4 1
C 1.29473398 +1 123.3666728 +1 -9.8663229 +1 6 1 2
O 1.21637718 +1 124.9768824 +1 178.0927621 +1 18 6 1
H 1.11871037 +1 109.3569947 +1 117.7773803 +1 8 3 14
H 1.11804404 +1 109.2347078 +1 117.5925053 +1 9 2 15
C 1.48041993 +1 108.5920122 +1 119.8839360 +1 2 1 9
C 1.47675771 +1 109.4691632 +1 119.8678918 +1 3 1 8
C 1.47919759 +1 105.1496678 +1 121.1697738 +1 2 1 22
O 1.30147268 +1 114.8768528 +1 179.0180836 +1 10 7 11
H 1.11597572 +1 111.0333278 +1 97.2511933 +1 22 2 1
H 1.10639602 +1 113.4313803 +1 121.1142208 +1 22 2 26
H 1.10689319 +1 113.3079050 +1 -135.6131172 +1 23 3 1
H 1.11244823 +1 111.6875835 +1 -121.2770517 +1 23 3 28
H 1.11457606 +1 111.8365391 +1 78.5453183 +1 24 2 1
H 1.10487424 +1 113.3738055 +1 122.2901605 +1 24 2 30
H 1.11470704 +1 111.9017270 +1 116.2998525 +1 7 3 10
H 1.10623779 +1 113.4160402 +1 122.0906442 +1 7 3 32