Accuracy

v(iv)(cn)6 2t2g   3023 V(IV)(CN)6 2T2g

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  3013 Dibenzene vanadiumC12H12V
  3014 VC12 (CPLHLV01) (Geo)C12H12V
  3015 VC10 (COGXOL) (Geo)C14H22V
  3016 VC10 (COGXOL)C14H22V
  3017 Vanadium nitrideNV
  3018 Vanadium(IV) tetracyanide 2EC4N4V
  3019 Vanadium(V) pentacyanide (Geo)C5N5V
  3020 Vanadium(V) pentacyanideC5N5V
  3021 V(II)(NH3)6H18N6V
  3022 V(II)(NH3)6 (Geo)H18N6V
  3023 V(IV)(CN)6 2T2g C6N6V
  3024 V(II)N6(2+) (BEQQIX) (Geo)C12H18N6V
  3025 V(II)N6(2+) (BEQQIX)C12H18N6V
  3026 V(0)N6 (DPYRDV) (Geo)C30H24N6V
  3027 V(0)N6 (DPYRDV)C30H24N6V
  3028 Vanadium oxideOV
  3029 Vanadium(II) oxide (Geo)OV
  3030 VC11O (BEYRIG) (Geo)C11H12OV
  3031 VC11O (BEYRIG)C11H12OV
  3032 V(IV)ON4 (CAKMAC10) (Geo)C32H34N4OV
  3033 Vanadium(IV) oxide (Geo)O2V


For electronic state 1,2,T2G
ΔHf: 0.0 kcal/mol,     REF: Presumed ground state.
  
 ALLVECS SYMMETRY CHARGE=-2 OPEN(1,6) SHIFT=80 PULAY MECI PM7
V(IV)(CN)6 2T2g
 ROOT=1,2,T2G H=0 HR=GS
 
  V     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.85459177 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.85459177 +0   90.0000000 +0    0.0000000 +0     1     2     0
  C     1.85459177 +0   90.0000000 +0  180.0000000 +0     1     2     3
  C     1.85459177 +0  180.0000000 +0    0.0000000 +0     1     2     3
  C     1.85459177 +0   90.0000000 +0   90.0000000 +0     1     2     3
  C     1.85459177 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  N     1.17561061 +1  180.0000000 +0    0.0000000 +0     2     1     3
  N     1.17561061 +0  180.0000000 +0    0.0000000 +0     4     1     2
  N     1.17561061 +0  180.0000000 +0    0.0000000 +0     5     1     3
  N     1.17561061 +0  180.0000000 +0    0.0000000 +0     6     1     3
  N     1.17561061 +0  180.0000000 +0    0.0000000 +0     7     1     3
  N     1.17561061 +0  180.0000000 +0    0.0000000 +0     3     1     2
 
   2  1    3    4    5    6    7
   8  1    9   10   11   12   13