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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Jul-2022 | /(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_Z-path_TS1 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311G(D,P) | -1556.38882652; Eh | ||||
13-Jul-2022 | /(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_E-path_TS1 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311G(D,P) | -1556.39072019; Eh | ||||
13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_TS1 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311G(D,P) | -1364.59412321; Eh | ||||
13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_TS1 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311G(D,P) | -1364.59333201; Eh | ||||
13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_TS2 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311G(D,P) | -953.785774182; Eh | ||||
13-Jul-2022 | /(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_Z-path_TS2 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311G(D,P) | -1145.58173962; Eh | ||||
13-Jul-2022 | /(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_isomerization_TS | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311G(D,P) | -618.278318594; Eh | ||||
13-Jul-2022 | /(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_E-path_TS2 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311G(D,P) | -1145.58235318; Eh | ||||
13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_TS2 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311G(D,P) | -953.781775123; Eh | ||||
13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_isomerization_TS | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311G(D,P) | -426.488875263; Eh |
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