Accuracy
Re(V)N4O2(plus) (DXENRD)
7427 Re(V)N4O2(+) (DXENRD)
(Previous)
(Back)
(Next)
Geometry predicted using PM7
ΔHf: 93.3 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.
CHARGE=1 UHF PM7
Re(V)N4O2(+) (DXENRD)
H=93.3 HR=PW91D
Re 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.71356141 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.24274028 +1 90.6721433 +1 0.0000000 +0 1 2 0
N 2.24352343 +1 89.5226137 +1 80.1570824 +1 1 2 3
C 1.50237104 +1 107.0149847 +1 -105.7090860 +1 4 1 2
C 1.53733456 +1 108.7805929 +1 43.5551618 +1 5 4 1
O 1.71375002 +1 90.5534114 +1 179.7915988 +1 1 4 2
N 2.24355758 +1 89.4333326 +1 179.9380233 +1 1 2 3
N 2.24275570 +1 90.6655421 +1 80.1441243 +1 1 2 8
C 1.50242334 +1 107.0452143 +1 105.6138440 +1 8 1 2
C 1.53733651 +1 108.7784135 +1 -43.4654671 +1 10 8 1
H 1.02701828 +1 113.7042409 +1 -47.2427677 +1 3 1 2
H 1.03152431 +1 109.5080339 +1 -120.1253928 +1 3 1 12
H 1.03127226 +1 109.6393840 +1 119.3690552 +1 4 1 5
H 1.11248163 +1 111.9654629 +1 121.9906612 +1 5 4 6
H 1.11991502 +1 108.6455927 +1 117.1388008 +1 5 4 15
H 1.12016007 +1 110.9833422 +1 58.4420254 +1 6 5 4
H 1.11227653 +1 110.2360573 +1 117.5498165 +1 6 5 17
H 1.02711551 +1 113.4982278 +1 120.0677314 +1 4 1 14
H 1.03132881 +1 109.6091271 +1 -119.3606483 +1 8 1 10
H 1.02706322 +1 113.6784770 +1 47.3986454 +1 9 1 2
H 1.11251852 +1 111.9631372 +1 -121.9934629 +1 10 8 11
H 1.11984850 +1 108.6583356 +1 -117.1289172 +1 10 8 22
H 1.12020901 +1 110.9769080 +1 -58.4354345 +1 11 10 8
H 1.11230110 +1 110.2435415 +1 -117.5397908 +1 11 10 24
H 1.02712689 +1 113.5085383 +1 -120.0460300 +1 8 1 20
H 1.03146975 +1 109.5732896 +1 120.1406926 +1 9 1 21