Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 14-Oct-2021 | /STEP-A/TFE TSA-TFE | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1955.32141469; Eh | |||
![]() | 14-Oct-2021 | /STEP-A/iPrOH TSB-iPrOH | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1131.33608896; Eh | |||
![]() | 14-Oct-2021 | /STEP-A/iPrOH TSA-iPrOH | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1696.97325961; Eh | |||
![]() | 14-Oct-2021 | /STEP-A/MeOH TSC | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1618.36590500; Eh | |||
![]() | 14-Oct-2021 | /STEP-A/MeOH TSB | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1131.33849545; Eh | |||
![]() | 14-Oct-2021 | /STEP-A/MeOH TSA | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) | -1618.35676855; 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 | /(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 |
Results 1-10 of 23 (Search time: 0.0 seconds).
Discover
Subject
Program name
- 23 Gaussian