DOI: 10.14469/hpc/7440 Metadata

Created: 2020-09-30 12:12

Last modified: 2020-10-07 09:51

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/7438	[14] annulene, two electrocyclic reactions or one cycloaddition reaction, Exo NICS
10.14469/hpc/7436	[14] annulene, two electrocyclic reactions or one cycloaddition reaction, exo WFN
10.14469/hpc/7428	[10]-annulene, two electrocyclisations or one cycloaddition? Exo, WFN
10.14469/hpc/7443	[12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a NICS
10.14469/hpc/7444	[12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a saddle=2
10.14469/hpc/7445	[12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a saddle=2 wfn
10.14469/hpc/7446	[12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a saddle=2 NICS
10.14469/hpc/7448	[16] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a IRC
10.14469/hpc/7449	[10]-annulene, two electrocyclisations or one cycloaddition? Endo, IRC
10.14469/hpc/7450	[12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a IRC
10.14469/hpc/7437	[14] annulene, two electrocyclic reactions or one cycloaddition reaction, Endo NICS
10.14469/hpc/7432	[10]-annulene, two electrocyclisations or one cycloaddition? Exo, NICS
10.14469/hpc/7430	[10]-annulene, two electrocyclisations or one cycloaddition? Endo NICS
10.14469/hpc/7435	[14] annulene, two electrocyclic reactions or one cycloaddition reaction, Endo WFN
10.14469/hpc/7426	[10]-annulene, two electrocyclisations or one cycloaddition? Endo G = -386.903873
10.14469/hpc/7441	[12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a
10.14469/hpc/7451	[12] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a saddle=2 IRC
10.14469/hpc/7452	[18] annulene, two electrocyclic reactions or one cycloaddition reaction, saddle=2
10.14469/hpc/7454	[18] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+2s, saddle=2 NICS
10.14469/hpc/7455	[20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a saddle=3 wfn
10.14469/hpc/7456	[20] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a saddle=3
10.14469/hpc/7457	[18] annulene, two electrocyclic reactions or one cycloaddition reaction, TS
10.14469/hpc/7459	[18] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+2s, endo saddle=2
10.14469/hpc/7460	[18] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+2s, endo saddle=1
10.14469/hpc/7463	[18] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+2s, endo saddle=1 wfn
10.14469/hpc/7462	[18] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+2s, endo saddle=2 NICS
10.14469/hpc/7433	[16] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a NICS
10.14469/hpc/7429	[16] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a WFN
10.14469/hpc/7420	[14] annulene, two electrocyclic reactions or one cycloaddition reaction, exo
10.14469/hpc/7421	[14] annulene, two electrocyclic reactions or one cycloaddition reaction? Endo G = -541.815781
10.14469/hpc/7424	[14] annulene, two electrocyclic reactions or one cycloaddition reaction, exo IRC
10.14469/hpc/7464	[18] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+2s, endo saddle=1 NICS
10.14469/hpc/7465	[18] annulene, two electrocyclic reactions or one cycloaddition reaction, exo, saddle=1 WFN
10.14469/hpc/7466	[18] annulene, two electrocyclic reactions or one cycloaddition reaction, exo, saddle=1 NICS
10.14469/hpc/7422	[16] annulene, two electrocyclic reactions or one cycloaddition reaction, 4s+4a

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