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 C2_q0_m3-2 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | UB3LYP | - | -75.9381105604; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq C4H4O_q0_m1-17 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -230.049848322; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq C4H4O_q0_m1-9 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -229.996528943; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq H4C4_q0_m3-6 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | UB3LYP | - | -154.694849901; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq C4O_q0_m1-5 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -227.450110519; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq C2O_q0_m1-3 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -151.234673377; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq CO_q0_m3-2 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | UB3LYP | - | -113.134185911; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq C4H4O_q0_m1-13 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -230.011668723; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq H4C4_q0_m3-17 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | UB3LYP | - | -154.622390737; Eh | |||
 | 11-Mar-2018 | /Fragments-Freq H4C4_q0_m3-5 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | UB3LYP | - | -154.664680448; Eh |
Results 1-10 of 185 (Search time: 0.001 seconds).