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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Mar-2018 | /Fragments-Freq H2C3O_q0_m3-1 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | UB3LYP | - | -190.552361750; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq H2C3O_q0_m1-2 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -190.639150677; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq H2C3O_q0_m1-1 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -190.630623703; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq C4H4O_q0_m1-4 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -230.087883759; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq H2C4_q0_m1-1 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -153.531036300; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq HC4_q0_m2-6 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | UB3LYP | - | -152.763808107; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq H2C3_q0_m3-4 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | UB3LYP | - | -115.273687510; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq H4C4_q0_m1-17 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -154.669121000; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq H4C4_q0_m1-12 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -154.708064795; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq C4O_q0_m1-3 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -227.295019132; Eh |
Results 41-50 of 185 (Search time: 0.0 seconds).