PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

v(c5h5)2r   3012 Bicyclopentadienyl vanadium (Geo)

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    #  Species Formula
  3002 Ti(III)2Cl6(PMe3)3 (LETMIG) (Geo)C12H36P4Cl6Ti2
  3003 Ti(IV)2Cl9(MeCN)2 (MALYAZ) r (Geo)C4H6N2Cl8Ti2
  3004 Ti(IV)2Cl9(MeCN)2C4H6N2Cl8Ti2
  3005 Ti(IV)2Cl8O2 (GEXSAD) (Geo)C8H16O2Cl8Ti2
  3006 Ti(IV)2Cl8O2 (CLNMTI) (Geo)C2H6N2O4Cl8Ti2
  3007 Ti(IV)2Cl8O2C2H6N2O4Cl8Ti2
  3008 Ti2Cl9, anion (Geo)Cl9Ti2
  3009 V, cationV
  3010 Vanadium, atomV
  3011 Bicyclopentadienyl vanadiumC10H10V
  3012 Bicyclopentadienyl vanadium (Geo) C10H10V
  3013 V(Cp)2 (CPNDYV) (Geo)C10H10V
  3014 Dibenzene vanadiumC12H12V
  3015 VC12 (CPLHLV01) (Geo)C12H12V
  3016 VC10 (COGXOL) (Geo)C14H22V
  3017 VC10 (COGXOL)C14H22V
  3018 Vanadium nitrideNV
  3019 Vanadium(IV) tetracyanide 2EC4N4V
  3020 Vanadium(V) pentacyanide (Geo)C5N5V
  3021 Vanadium(V) pentacyanideC5N5V
  3022 V(II)(NH3)6H18N6V


REF: J. H. Callomon, E. Hirota, T. Iijima, K. Kuchitsu, W. J. Lafferty, "Structure Data on Free Polyatomic Molecules," Landolt-Bornstein, New Series, Group II, Vol. 15, Springer, Berlin (1977).
  
 QUARTET PULAY SHIFT=12 UHF PM7
Bicyclopentadienyl vanadium
 <V-C> GR=CHIK1986
  V     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.28000000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43430989 +1   72.1521286 +1    0.0000000 +0     2     1     0
  C     1.43435559 +1  107.9743450 +1   62.6581679 +1     3     2     1
  C     1.44037799 +1  107.9382447 +1    0.7896852 +1     4     3     2
  C     1.44196980 +1   72.0175636 +1  116.5750520 +1     2     1     3
  H     1.07933574 +1  129.1756800 +1 -122.0840101 +1     2     1     3
  H     1.07899743 +1  125.8137607 +1 -124.9227329 +1     3     2     1
  H     1.07893056 +1  125.7831233 +1  171.6732532 +1     4     3     2
  H     1.07899015 +1  125.4563945 +1  171.4148731 +1     5     4     3
  H     1.07892375 +1  125.4813068 +1  125.0328829 +1     6     2     1
  C     2.34932481 +1  124.4802723 +1   91.6262302 +1     1     2     3
  C     1.46446761 +1   71.8647091 +1   91.0088401 +1    12     1     2
  C     1.45279824 +1  107.9609206 +1   63.1281406 +1    13    12     1
  C     1.40012728 +1  108.2219333 +1    1.1573881 +1    14    13    12
  C     1.39295152 +1   72.6359709 +1 -152.5956532 +1    12     1     2
  H     1.08469756 +1  126.4796090 +1  -28.7175234 +1    12     1     2
  H     1.08379533 +1  125.6946074 +1 -121.6082273 +1    13    12     1
  H     1.08513715 +1  124.5055627 +1  174.7619616 +1    14    13    12
  H     1.08359191 +1  128.2884200 +1  173.9203534 +1    15    14    13
  H     1.08372494 +1  128.4008239 +1  122.5146315 +1    16    12     1