More Aromats: Naphthalene
Here's Naphthalene in the gas phase compared to several ab initio computations
using the structure found by Kimball.exe with standard parameters:
Naphthalene - Energies
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Kimball Gamess/6-31g Gamess/Sto-3g Sto-3g/opt
Nucleus-Nucleus Vnn : 454.7443 454.744505 454.744505 460.103674
Electron-Electron Vee : 567.7311 580.549193 583.127891 588.726095
Nucleus-Electron Vne : -1784.2436 -1801.521837 -1791.764277 -1806.217869
Electron potential Vel : -1216.5125 -1220.972644 -1208.636386 -1217.491774
Electronic energy Eel : -835.6411 -837.938046 -833.413074 -838.797980
potential energy V : -761.7682 -766.228139 -753.891881 -757.388101
kinetic energy T : 380.8714 383.034598 375.223312 378.693787
total energy Etot : -380.8968 -383.193542 -378.668569 -378.694314
Virial ratio -V/T : 2.000067 2.000415 2.009182 2.0000014
Naphthalene - Cartesian Coordinates
used by Gamess
C 0.7236038 2.506637 -8.140115E-12
C 1.432963 1.277991 -8.140115E-12
C 0.7236038 0.04934528 1.435729E-12
C -0.6951143 0.04934528 1.101157E-11
C -1.404473 1.277991 2.058742E-11
C -0.6951143 2.506637 2.058742E-11
C -1.404473 -1.179301 1.101157E-11
C -0.6951143 -2.407947 1.435729E-12
C 0.7236038 -2.407947 -1.771596E-11
C 1.432963 -1.179301 -2.72918E-11
H 1.260564 3.43668 -8.140115E-12
H 2.506883 1.277991 -1.53887E-11
H -2.478394 1.277991 2.7836E-11
H -1.232075 3.43668 2.7836E-11
H -2.478394 -1.179301 1.826016E-11
H -1.232075 -3.337989 8.684312E-12
H 1.260564 -3.337989 -2.496454E-11
H 2.506883 -1.179301 -4.178897E-11
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