DOI: 10.14469/hpc/4678 Metadata

Created: 2018-08-30 09:56

Last modified: 2018-09-01 08:04

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations

Member of collection / collaboration

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

Members

DOI	Description
10.14469/hpc/4670	OC: 4a def2-tzvpp, aldehyde, NO2 conformer -910.859908 n-heptyl optrot -247.19 deg
10.14469/hpc/4677	OC: 4a def2-tzvpp, aldehyde, conformer -910.860299 n-hepty nstates=150
10.14469/hpc/4684	OC: 4a def2-tzvpp, aldehyde, conformer -910.860299 n-heptyl optrot 710.37 deg M062X 522.15
10.14469/hpc/4688	OC: 4a def2-tzvpp, NO2 conformer -910.860816 n-heptyl nstates=150 wB97XD acetonitrile
10.14469/hpc/4669	OC: 4a def2-tzvpp, aldehyde, conformer -910.860299 n-heptyl optrot 710.37 deg
10.14469/hpc/4673	OC: 4a freq(vcd) def2-tzvpp -910.861653 with n-heptyl
10.14469/hpc/4689	OC: 4a freq(vcd) def2-tzvpp -910.861653 with n-heptyl nstates=150 wB97XD acetonitrile
10.14469/hpc/4672	OC: 4a freq(vcd) def2-tzvpp -910.861653 with n-heptyl optrot 375.62 deg
10.14469/hpc/4674	OC: 4a freq(vcd) def2-tzvpp -910.861653 with n-heptyl nstates=150
10.14469/hpc/4681	OC: 4a def2-tzvpp -910.861653 with n-heptyl optrot 375.62 deg M062X 238.46
10.14469/hpc/4682	OC: 4a def2-tzvpp, NO2 conformer -910.860816 n-heptyl optrot -334.99 deg M062X -300.99
10.14469/hpc/4687	OC: 4a def2-tzvpp, aldehyde, conformer -910.860299 n-hepty nstates=150 wB97XD acetonitrile
10.14469/hpc/4671	OC: 4a def2-tzvpp, NO2 conformer -910.860816 n-heptyl optrot -334.99 deg
10.14469/hpc/4675	OC: 4a def2-tzvpp, NO2 conformer -910.860816 n-heptyl nstates=150
10.14469/hpc/4683	OC: 4a def2-tzvpp, aldehyde, NO2 conformer -910.859908 n-heptyl optrot -247.19 deg M062X -222.65
10.14469/hpc/4686	OC: 4a def2-tzvpp, aldehyde, NO2 conformer -910.859908 n-heptyl nstates=150 wB97XD acetonitrile

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