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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-May-2022 | Product | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | DEF2SVP | -595.687909087; Eh | |||
 | 30-May-2022 | AcOH | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | DEF2SVP | -228.914750822; Eh | |||
 | 30-May-2022 | Arene | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RB3LYP | DEF2SVP | -479.045285911; Eh | |||
 | 27-Sep-2021 | SCO_B3LYP_S7_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UB3LYP | DEF2TZVP | -5117.50524376; Eh | |||
 | 18-Mar-2022 | adduct_HCOOH-TEOA | Solé-Daura, Albert | Gaussian; 16; EM64W-G16RevC.01 | Single point Minimum | - | 6-31G(D,P) | -707.646932341; Eh | |||
| 27-Sep-2021 | SCO_B3LYP_S6_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UB3LYP | DEF2TZVP | -3114.14175826; Eh | |||
 | 9-Nov-2022 | IM3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2SVP | -1361.21653932; Eh | |||
 | 21-Feb-2022 | /silane_reactivity TSe | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1720.85851205; Eh | |||
 | 21-Feb-2022 | /silane_reactivity TSf | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1796.11762471; Eh | |||
 | 8-Aug-2022 | val-TS-UR | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2221.15874570; Eh |
Results 71-80 of 214 (Search time: 0.001 seconds).