Cyclo[14]carbon, cyclo[10]carbon and cyclo[6]carbon: The Kekule vibrations calculated.

DOI: 10.14469/hpc/6069 Metadata

Created: 2019-08-31 07:09

Last modified: 2019-09-27 08:50

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)


Gaussian 16 calculations

Member of collection / collaboration

10.14469/hpc/177 Computation data for Henry Rzepa's blog


10.14469/hpc/6080 C6 MP4(SDQ)/Def2-TZVPP Kekule mode = 943 cm-1
10.14469/hpc/6074 C14 MP2/Def2-TZVPP, kekule vibration = 6481 cm-1
10.14469/hpc/6081 C6 CCSD(T)/Def2-TZVPP Kekule mode = 1189 cm-1
10.14469/hpc/6068 C14 CCSD/6-31G(d) Kekule mode = -2463 cm-1
10.14469/hpc/6082 C6 MP2/Def2-TZVPP Kekule mode = 1428 cm-1
10.14469/hpc/6088 C6 CCSD/Def2-TZVPP Kekule mode =1020 cm-1
10.14469/hpc/6092 C10 CASSCF(12,12)/6-31G(d) => 73.3%
10.14469/hpc/6067 C14 PBEQIDH/Def2-TZVPP Kekule mode = 2134 cm-1
10.14469/hpc/6083 C6 MP3/Def2-TZVPP Kekule mode = 923 cm-1
10.14469/hpc/6093 C10 CASSCF(14,14)/6-31G(d) => 65.9%
10.14469/hpc/6071 C10 B3LYP/Def2-TZVPP Kekule mode = 1324 cm-1
10.14469/hpc/6089 C6 PBEQIDH/Def2-TZVPP Kekule mode = 1332 cm-1
10.14469/hpc/6094 C10 CASSCF(10,10)/6-31G(d) => 80.4%
10.14469/hpc/6066 C14 B3LYP/Def2-TZVPP Kekule mode = 1059 cm-1
10.14469/hpc/6072 C10 B3LYP+GD3BJ/Def2-TZVPP Kekule mode = 1334 cm-1
10.14469/hpc/6078 C6 B3LYP+GD3BJ/Def2-TZVPP Kekule mode = 1300 cm-1
10.14469/hpc/6084 C10 PBEQIDH/Def2-TZVPP Kekule mode = +1578 cm-1
10.14469/hpc/6090 C10 wB97XD/Def2-TZVPP Kekule mode = 1334 cm-1
10.14469/hpc/6095 C10 CCSD/Def2-TZVPP Kekule mode =-781 cm-1
10.14469/hpc/6085 C10 MP3/Def2-TZVPP Kekule mode = -1946 cm-1
10.14469/hpc/6073 C10 MP2/Def2-TZVPP Kekule mode = 2829 cm-1
10.14469/hpc/6077 C10 MP4(SDQ)/Def2-TZVPP Kekule mode = -1033 cm-1
10.14469/hpc/6079 C6 wB97XD/Def2-TZVPP Kekule mode = 1262 cm-1
10.14469/hpc/6176 C10 CCSD(T)/Def2-TZVPP Kekule mode = 1266 cm-1

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/6038 Cyclo[18]carbon: The Kekule vibration calculated
References 10.14469/hpc/6070 Blog post: Cyclo[18]carbon: The Kekulé vibration calculated and hence a mystery!
References 10.14469/hpc/6096 Blog post: Cyclo[14]carbon, cyclo[10]carbon and cyclo[6]carbon: The Kekule vibrations calculated.