DOI: 10.14469/hpc/11132 Metadata

Created: 2022-09-08 14:27

Last modified: 2022-09-10 07:21

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Calculations using Gaussian 16

Member of collection / collaboration

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

Members

DOI	Description
10.14469/hpc/11130	One octafluorocubane, Def2-TZVPP, gas phase, B3LYP only, 2E = -2,207.536909, 2H = -2,207.372272, 2G = -2,207.470266
10.14469/hpc/11128	One octafluorocubane, Def2-TZVPP, gas phase, B3LYP+GD3-BJ, E = -2,207.600377, 2H = -2,207.435474, G = -2,207.533478
10.14469/hpc/11129	Two octafluorocubanes dimer, C2h symmetry B3LYP+GD3-BJ, Def2-TZVPP, gas phase E = -2207.6087231, DE = -5.24, H = -2207.441840, G = -2207.528901, DG = +2.87, F...Centroid 2.859A
10.14469/hpc/11133	Two octafluorocubanes dimer, C2h symmetry B3LYP no dispersion, Def2-TZVPP, gas phase E = -2207.53878724, DE = -1.17, H = -2207.372258, G = -2207.463049, F...centroid 3.176A DG = 4.54
10.14469/hpc/11134	Two octafluorocubanes dimer, C2h symmetry HF, Def2-TZVPP, gas phase E = -2197.25161320, DE = -1.19, H = -2197.068797, DH =-0.01, G = -2197.154938, DG = 4.53, F...centroid 3.288A
10.14469/hpc/11131	One octafluorocubane, Def2-TZVPP, gas phase,HF, 2E = -2,197.249721, 2H = -2,197.068812, 2G = -2,197.162158
10.14469/hpc/11136	One octafluorocubane, MP2, Def2-TZVPP 2E = -2,203.607698, 2H = -2,203.441504, 2G = -2,203.539794

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