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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)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_I1 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -838.018593803; Eh | |||
 | 13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_Z-path_Product | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -838.548493611; Eh | |||
 | 13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_Product | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -838.546414475; Eh | |||
 | 13-Jul-2022 | /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_E-path_I1 | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -838.016357168; Eh | |||
 | 13-Jul-2022 | /(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_Z-path_Product | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -1030.33903872; Eh | |||
 | 13-Jul-2022 | /(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_E-path_Product | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -1030.34160714; Eh | |||
 | 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 | MeOH | Bru, Gerard | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311G(D,P) | -115.763445985; 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 |
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