Browsing by Subject Minisci reaction
Showing results 1 to 14 of 14
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Aug-2022 | BP1 | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -576.475261356; Eh | |||
 | 9-Aug-2022 | BP1-H | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) | -577.045114959; Eh | |||
 | 9-Aug-2022 | BP1_star | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) | -576.363152739; Eh | |||
 | 9-Aug-2022 | Cy1 | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -235.832303729; Eh | |||
 | 9-Aug-2022 | Cy2 | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) | -235.163066381; Eh | |||
 | 9-Aug-2022 | Py1 | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -861.516123619; Eh | |||
 | 9-Aug-2022 | Py2a | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) | -1096.70761311; Eh | |||
 | 9-Aug-2022 | Py2b | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | 6-31+G(D,P) | -1096.70317449; Eh | |||
 | 9-Aug-2022 | Py3 | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -1096.15076009; Eh | |||
 | 9-Aug-2022 | TS1 | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31+G(D,P) | -812.193317023; Eh | |||
 | 9-Aug-2022 | TS2a | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) | -1096.66319993; Eh | |||
 | 9-Aug-2022 | TS2b | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31+G(D,P) | -1096.68418788; Eh | |||
 | 9-Aug-2022 | TS3a | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31+G(D,P) | -1673.06169497; Eh | |||
 | 9-Aug-2022 | TS3b | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31+G(D,P) | -1673.06478481; Eh |