DOI: 10.14469/hpc/13647 Metadata

Created: 2024-01-18 08:12

Last modified: 2024-02-01 14:37

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/13611	“Angular” spirocyclic azetidines: synthesis, characterization, and evaluation in drug discovery

Members

DOI	Description
10.14469/hpc/13651	4-COEt- methylenecyclohexane, axial, G = -465.949005
10.14469/hpc/13652	B3LYP/Def2-TZVPP, GD3BJ, TS chair COEt cis, G = -1643.032078, IRC
10.14469/hpc/13639	B3LYP/Def2-TZVPP, GD3BJ, TS chair COEt cis, G = -1643.032078
10.14469/hpc/13640	B3LYP/Def2-TZVPP, GD3BJ, TS chair COEt trans G = -1643.033401 DG = -0.83
10.14469/hpc/13654	4-COEt- methylenecyclohexane, equatorial, G = -465.949746
10.14469/hpc/13678	B3LYP/Def2-TZVPP, GD3BJ, TS chair COEt trans G = -1643.033401 2nd step G = -1643.032980 IRC
10.14469/hpc/13673	B3LYP/Def2-TZVPP, GD3BJ, TS chair COEt trans G = -1643.033401 ==> 2nd step G = -1643.032980
10.14469/hpc/13676	B3LYP/Def2-TZVPP, GD3BJ, TS chair COEt cis, G = -1643.032078, Step 2, G = -1643.029821 IRC
10.14469/hpc/13674	B3LYP/Def2-TZVPP, GD3BJ, TS chair COEt cis, G = -1643.032078 ==> Step 2, G = -1643.029821
10.14469/hpc/13655	B3LYP/Def2-TZVPP, GD3BJ, TS chair COEt trans G = -1643.033401 DG = -0.83, IRC

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