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

dibenzene vanadium   3014 Dibenzene vanadium

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  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 vanadium C12H12V
  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
  3023 V(II)(NH3)6 (Geo)H18N6V
  3024 V(IV)(CN)6 2T2gC6N6V


ΔHf: 25.6 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 UHF QUARTET PM7
Dibenzene vanadium
 H=25.6 HR=NIST
  V     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.27115683 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43624215 +1   70.9178839 +1    0.0000000 +0     2     1     0
  C     1.43624727 +1  119.5539889 +1   56.1230464 +1     3     2     1
  C     1.40571203 +1  120.2319510 +1   -1.4347010 +1     4     3     2
  C     1.43566777 +1  120.1817198 +1    0.4064749 +1     5     4     3
  C     1.43576479 +1  119.5816829 +1    0.4731681 +1     6     5     4
  H     1.09663859 +1  133.6167365 +1 -112.1358322 +1     2     1     3
  H     1.09020320 +1  120.0260910 +1 -129.9474881 +1     3     2     1
  H     1.09661708 +1  118.9298951 +1  174.1810772 +1     4     3     2
  H     1.09659633 +1  120.6936485 +1  175.3163068 +1     5     4     3
  H     1.08980696 +1  120.0990982 +1  174.9720510 +1     6     5     4
  H     1.09673881 +1  118.8601664 +1  174.8370164 +1     7     6     5
  C     2.26424172 +1  127.6394665 +1   67.0767008 +1     1     2     3
  C     1.40836984 +1   72.1753019 +1   64.4865796 +1    14     1     2
  C     1.42749763 +1  120.3105398 +1   54.1786508 +1    15    14     1
  C     1.44154417 +1  119.5669534 +1    1.2964849 +1    16    15    14
  C     1.40742448 +1  120.1200964 +1   -0.7114377 +1    17    16    15
  C     1.42902510 +1  120.3053488 +1   -0.3893201 +1    18    17    16
  H     1.09546335 +1  133.2918015 +1  -51.1852387 +1    14     1     2
  H     1.09803895 +1  120.2808831 +1 -130.0762178 +1    15    14     1
  H     1.09069973 +1  120.5065622 +1  175.3981379 +1    16    15    14
  H     1.09514649 +1  118.8931955 +1  174.3938711 +1    17    16    15
  H     1.09793149 +1  120.3432825 +1  175.0764299 +1    18    17    16
  H     1.09058088 +1  120.4366605 +1  175.2498536 +1    19    18    17