A closer look at that fourth bond in diatomic C2.

DOI: 10.14469/hpc/8307 Metadata

Created: 2021-06-02 10:23

Last modified: 2021-06-10 14:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian calculations

Files

FilenameSizeTypeDescription
C2-86.gjf 1KB chemical/x-gaussian-input Gaussian input file
C2-86.log 193KB chemical/x-gaussian-log Gaussian log file
C2-86.fchk 147KB chemical/x-gaussian-checkpoint Gaussian checkpoint file
C2-1212.log 534KB chemical/x-gaussian-log Gaussian log file
C2-1212.fchk 147KB chemical/x-gaussian-checkpoint Gaussian checkpoint file
C2-85.log 318KB chemical/x-gaussian-log Gaussian log file
CN-1212.fchk 147KB chemical/x-gaussian-checkpoint Gaussian checkpoint file
CN-1212.wfn 15KB chemical/x-gaussian-wavefunction Wavefunction file
CN-1212.gjf 1KB chemical/x-gaussian-input Gaussian input file
CO-1212.wfn 15KB chemical/x-gaussian-wavefunction Wavefunction file
CO-1212.fchk 158KB chemical/x-gaussian-checkpoint Gaussian checkpoint file
CB-1212.log 40KB chemical/x-gaussian-log Gaussian log file
CB-1212.fchk 147KB chemical/x-gaussian-checkpoint Gaussian checkpoint file
CB-1212.log 2MB chemical/x-gaussian-log Gaussian log file
CB-1212.wfn 15KB chemical/x-gaussian-wavefunction Wavefunction file
CB-1212.gjf 1KB chemical/x-gaussian-input Gaussian input file
BN-1212.fchk 147KB chemical/x-gaussian-checkpoint Gaussian checkpoint file
BN-1212.log 662KB chemical/x-gaussian-log Gaussian log file
BN-1212.wfn 15KB chemical/x-gaussian-wavefunction Wavefunction file
BN-1212.log 662KB chemical/x-gaussian-log Gaussian log file
BN-1212.gjf 1KB chemical/x-gaussian-input Gaussian input
NN-1212.fchk 147KB chemical/x-gaussian-checkpoint Gaussian checkpoint file
NN-1212.log 435KB chemical/x-gaussian-log Gaussian log file
NN-1212.wfn 15KB chemical/x-gaussian-wavefunction Wavefunction file
NN-1212.gjf 1KB chemical/x-gaussian-input Gaussian input file
BB-1212.fchk 147KB chemical/x-gaussian-checkpoint Gaussian checkpoint file
BB-1212.wfn 15KB chemical/x-gaussian-wavefunction Wavefunction file
BB-1212.log 328KB chemical/x-gaussian-log Gaussian log file
BB-1212.gjf 1KB chemical/x-gaussian-input Gaussian input
BO-1212.fchk 157KB chemical/x-gaussian-checkpoint Gaussian checkpoint file
BO-1212.log 541KB chemical/x-gaussian-log Gaussian log file
BO-1212.gjf 1KB chemical/x-gaussian-input Wavefunction file
BO-1212.gjf 1KB chemical/x-gaussian-input Gaussian input file
NO-1212.fchk 158KB chemical/x-gaussian-checkpoint Gaussian checkpoint file
NO-1212.log 933KB chemical/x-gaussian-log Gaussian log file
NO-1212.wfn 15KB chemical/x-gaussian-wavefunction Wavefunction file
NO-1212.gjf 1KB chemical/x-gaussian-input Gaussian input file
BeO-1212.fchk 132KB chemical/x-gaussian-checkpoint Gaussian checkpoint file
BeO-1212.log 923KB chemical/x-gaussian-log Gaussian log file
BeO-1212.wfn 13KB chemical/x-gaussian-wavefunction Wavefunction file
BeO-1212.gjf 1KB chemical/x-gaussian-input Gaussian input file
CF-1212.fchk 158KB chemical/x-gaussian-checkpoint Gaussian checkpoint file
CF-1212.log 1MB chemical/x-gaussian-log Gaussian log file
CF-1212.wfn 15KB chemical/x-gaussian-wavefunction Wavefunction file
CF-1212.gjf 1KB chemical/x-gaussian-input Gaussian input file
BeN-1212.fchk 121KB chemical/x-gaussian-checkpoint Gaussian checkpoint file
BeN-1212.log 1MB chemical/x-gaussian-log Gaussian log file
BeN-1212.gjf 1KB chemical/x-gaussian-input Gaussian input file
BeN-1212.wfn 13KB chemical/x-gaussian-wavefunction Wavefunction file
HCCH-1412-opt.fchk 214KB chemical/x-gaussian-checkpoint Gaussian checkpoint file (optimized geom)
HCCH-1412.fchk 210KB chemical/x-gaussian-checkpoint Gaussian checkpoint file (CC optimized geom)
CC-1212-HCCH-geom.fchk 145KB chemical/x-gaussian-checkpoint Gaussian checkpoint file (HCCH optimized geom)

Member of collection / collaboration

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

Subject Keywords

KeywordValue
inchi InChI=1S/CB/c1-2
inchi InChI=1S/C2/c1-2
inchi InChI=1S/BO/c1-2
inchi InChI=1S/BN/c1-2
inchi InChI=1S/BO/c1-2
inchi InChI=1S/BN/c1-2
inchi InChI=1S/NO/c1-2
inchi InChI=1S/Be.O
inchi InChI=1S/NO/c1-2
inchi InChI=1S/Be.O
inchi InChI=1S/CO/c1-2
inchi InChI=1S/C2/c1-2
inchi InChI=1S/CF/c1-2
inchi InChI=1S/BN/c1-2
inchi InChI=1S/CF/c1-2
inchi InChI=1S/C2/c1-2
inchi InChI=1S/CB/c1-2
inchi InChI=1S/Be.N
inchi InChI=1S/N2/c1-2
inchi InChI=1S/Be.N
inchi InChI=1S/CB/c1-2
inchi InChI=1S/N2/c1-2
inchi InChI=1S/C2H2/c1-2/h1-2H
inchi InChI=1S/C2/c1-2
inchi InChI=1S/C2H2/c1-2/h1-2H
inchi InChI=1S/CN/c1-2
inchi InChI=1S/B2/c1-2
inchi InChI=1S/C2/c1-2
inchi InChI=1S/B2/c1-2
inchikey LBVWYGNGGJURHQ-UHFFFAOYSA-N
inchikey HSFWRNGVRCDJHI-UHFFFAOYSA-N
inchikey APEPCQZGRMUTTC-UHFFFAOYSA-N
inchikey ISOSXCFSIDVNNC-UHFFFAOYSA-N
inchikey LTPBRCUWZOMYOC-UHFFFAOYSA-N
inchikey MOWNZPNSYMGTMD-UHFFFAOYSA-N
inchikey PZNSFCLAULLKQX-UHFFFAOYSA-N
inchikey UPGPUHVYNXOPJN-UHFFFAOYSA-N
inchikey JEVCWSUVFOYBFI-UHFFFAOYSA-N
inchikey LBVWYGNGGJURHQ-UHFFFAOYSA-N
inchikey UGFAIRIUMAVXCW-UHFFFAOYSA-N
inchikey UPGPUHVYNXOPJN-UHFFFAOYSA-N
inchikey PZNSFCLAULLKQX-UHFFFAOYSA-N
inchikey IJGRMHOSHXDMSA-UHFFFAOYSA-N
inchikey ZOCHARZZJNPSEU-UHFFFAOYSA-N
inchikey MOWNZPNSYMGTMD-UHFFFAOYSA-N
inchikey ZOCHARZZJNPSEU-UHFFFAOYSA-N
inchikey MWUXSHHQAYIFBG-UHFFFAOYSA-N
inchikey PZNSFCLAULLKQX-UHFFFAOYSA-N
inchikey MWUXSHHQAYIFBG-UHFFFAOYSA-N
inchikey IJGRMHOSHXDMSA-UHFFFAOYSA-N
inchikey LTPBRCUWZOMYOC-UHFFFAOYSA-N
inchikey ISOSXCFSIDVNNC-UHFFFAOYSA-N
inchikey APEPCQZGRMUTTC-UHFFFAOYSA-N

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