Accuracy
ferrous tris(ortho phenantholine)r
3335 Ferrous tris(ortho phenantholine) (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=2 PULAY PM7
Ferrous tris(ortho phenantholine)
<Fe-N> GR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.34984000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.97668829 +1 1.2294257 +1 0.0963991 +1 0 0 0
C 1.29695379 +1 2.4525439 +1 0.1991596 +1 0 0 0
C -0.11557616 +1 2.4115250 +1 0.2130884 +1 0 0 0
C -0.74980416 +1 1.1903090 +1 0.1108065 +1 0 0 0
C 3.41677827 +1 1.2005000 +1 0.0707156 +1 0 0 0
N 3.98814990 +1 -0.0560968 +1 -0.0183308 +1 0 0 0
C 5.32904175 +1 -0.1226512 +1 -0.0554064 +1 0 0 0
C 6.13650255 +1 1.0366148 +1 -0.0085325 +1 0 0 0
C 5.56191889 +1 2.2872748 +1 0.0846090 +1 0 0 0
C 4.15255303 +1 2.3927682 +1 0.1314202 +1 0 0 0
H -0.49908883 +1 -0.9757375 +1 -0.0855422 +1 0 0 0
C 2.07294377 +1 3.6602329 +1 0.2739962 +1 0 0 0
H -0.68815291 +1 3.3422415 +1 0.3019578 +1 0 0 0
H -1.84452455 +1 1.1244545 +1 0.1141790 +1 0 0 0
H 5.78461216 +1 -1.1209519 +1 -0.1236613 +1 0 0 0
H 7.22607277 +1 0.9207259 +1 -0.0475038 +1 0 0 0
H 6.17795318 +1 3.1934403 +1 0.1218220 +1 0 0 0
C 3.43303784 +1 3.6325279 +1 0.2374047 +1 0 0 0
C 4.53990623 +1 -3.7619753 +1 0.6439784 +1 0 0 0
N 3.98018323 +1 -2.9850455 +1 -0.2972464 +1 0 0 0
C 4.34628596 +1 -3.2147614 +1 -1.6117750 +1 0 0 0
C 5.26185373 +1 -4.2001233 +1 -2.0085562 +1 0 0 0
C 5.82854820 +1 -5.0041765 +1 -0.9923927 +1 0 0 0
C 5.46593496 +1 -4.7795010 +1 0.3192896 +1 0 0 0
C 3.72721055 +1 -2.3602284 +1 -2.5917070 +1 0 0 0
N 2.82390349 +1 -1.4361032 +1 -2.0969556 +1 0 0 0
C 2.23144522 +1 -0.6178810 +1 -2.9815700 +1 0 0 0
C 2.51143883 +1 -0.6846713 +1 -4.3655334 +1 0 0 0
C 3.40882143 +1 -1.6110142 +1 -4.8546422 +1 0 0 0
C 4.04619655 +1 -2.4927102 +1 -3.9508980 +1 0 0 0
H 4.25163307 +1 -3.5778784 +1 1.6890114 +1 0 0 0
C 5.56502468 +1 -4.3237594 +1 -3.4078877 +1 0 0 0
H 6.54554569 +1 -5.7906110 +1 -1.2563511 +1 0 0 0
H 5.88895953 +1 -5.3842037 +1 1.1302096 +1 0 0 0
H 1.51082814 +1 0.1146032 +1 -2.5901614 +1 0 0 0
H 2.00108831 +1 0.0132736 +1 -5.0396471 +1 0 0 0
H 3.63304671 +1 -1.6729811 +1 -5.9260773 +1 0 0 0
C 4.98864474 +1 -3.5079295 +1 -4.3328397 +1 0 0 0
C 3.04448419 +1 -1.0317841 +1 2.8571595 +1 0 0 0
N 2.43830344 +1 -1.7063854 +1 1.8670554 +1 0 0 0
C 1.51094317 +1 -2.6676250 +1 2.2286012 +1 0 0 0
C 1.18566897 +1 -2.9821890 +1 3.5559396 +1 0 0 0
C 1.83983424 +1 -2.2497229 +1 4.5736887 +1 0 0 0
C 2.75786079 +1 -1.2837931 +1 4.2182835 +1 0 0 0
C 0.87190645 +1 -3.3596733 +1 1.1395430 +1 0 0 0
N 1.24041123 +1 -2.9510002 +1 -0.1299620 +1 0 0 0
C 0.66549102 +1 -3.5759120 +1 -1.1701629 +1 0 0 0
C -0.27549614 +1 -4.6153599 +1 -0.9905039 +1 0 0 0
C -0.64100555 +1 -5.0182633 +1 0.2770057 +1 0 0 0
C -0.06205542 +1 -4.3742673 +1 1.3952206 +1 0 0 0
H 3.78173132 +1 -0.2674036 +1 2.5712721 +1 0 0 0
C 0.22072408 +1 -4.0204672 +1 3.7930371 +1 0 0 0
H 1.61156698 +1 -2.4562066 +1 5.6259908 +1 0 0 0
H 3.28007969 +1 -0.6967895 +1 4.9830567 +1 0 0 0
H 0.95405058 +1 -3.2490313 +1 -2.1796297 +1 0 0 0
H -0.70675364 +1 -5.0934727 +1 -1.8778746 +1 0 0 0
H -1.36864317 +1 -5.8240181 +1 0.4287446 +1 0 0 0
C -0.36976627 +1 -4.6873830 +1 2.7636103 +1 0 0 0
Fe 2.63456904 +1 -1.5212133 +1 -0.1114200 +1 0 0 0
H 1.53095764 +1 4.6108491 +1 0.3588801 +1 0 0 0
H 4.01708793 +1 4.5601963 +1 0.2884574 +1 0 0 0
H 6.28059478 +1 -5.0992807 +1 -3.7092073 +1 0 0 0
H 5.22964485 +1 -3.6065206 +1 -5.3990680 +1 0 0 0
H -0.02535032 +1 -4.2614973 +1 4.8349484 +1 0 0 0
H -1.10125907 +1 -5.4829436 +1 2.9539081 +1 0 0 0