Cyclo[18]carbon: The Kekule vibration calculated

DOI: 10.14469/hpc/6038 Metadata

Created: 2019-08-25 08:55

Last modified: 2019-09-01 06:46

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/6035 C18 B3LYP+DG3+BJ/6-311G(d), Kekule mode = +669 cm-1
10.14469/hpc/6037 C18 CCSD/6-31G(d) SCF=11 Kekule mode = -4564 cm-1
10.14469/hpc/6036 C18 B3LYP+DG3+BJ/Def2-QZVPP, Kekule mode = +649 cm-1
10.14469/hpc/6031 C18 DSDPBEP86/Def2-TZVPP Kekule mode = +3470 cm-1
10.14469/hpc/6050 C18 MP2/6-311G(d) Kekule mode = 19885 cm-1
10.14469/hpc/6032 C18 B2PLYPD3/Def2-TZVPP , Kekule mode = +2598 cm-1
10.14469/hpc/6051 C18 MP2/6-31G(d) Kekule mode = 20444 cm-1
10.14469/hpc/6034 C18 B3LYP+DG3+BJ/6-31G(d), Kekule mode =766 cm-1
10.14469/hpc/6052 C18, MP4(FC,SDQ)/6-31G(d) kekule vibration -9496 cm-1
10.14469/hpc/6039 C18 CCSD(T)/6-311G(d), opt
10.14469/hpc/6053 C18 MP3/6-31G(d) Kekule mode = -15636 cm-1
10.14469/hpc/6075 C18 CCSD/6-311G(d) SCF=11 Kekule mode = -4310 cm-1
10.14469/hpc/6017 C18 wB97XD/Def2-TZVPP, Kekule mode = -2058 cm-1
10.14469/hpc/6048 C18 PBEQIDH/Def2-TZVPP Kekule mode = +3447 cm-1
10.14469/hpc/6016 C18, B3LYP+GD3+BJ/Def2-TZVPP, Kekule mode = +673 cm-1
10.14469/hpc/6018 C18 CCSD(T)/6-31G(d), opt
10.14469/hpc/6040 C18 MP2/Def2-TZVPP Kekule mode = +19446 cm-1

Associated DOIs

Current dataset ...DOIDescription
References 10.1126/science.aay1914 Article: An sp-hybridized molecular carbon allotrope, cyclo[18]carbon
References 10.14469/hpc/6069 Cyclo[14]carbon and cyclo[10]carbon: The Kekule vibration calculated
References 10.14469/hpc/6070 Blog post: Cyclo[18]carbon: The Kekulé vibration calculated and hence a mystery!