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-Jun-2021 | /initial_complexes Complex_4_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AM64L-G09RevC.01 | Single point Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -1968.07177083; 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 | |||
 | 24-May-2024 | /Barrier_Height_M2 Defect_OiPr_Fur_TS2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4425.35448403; Eh | |||
| 24-May-2024 | /Barrier_Height_M2 Defect_OH_H2O_H2O_I1 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4117.44348413; Eh | |||
| 24-May-2024 | /Molecules AsO(OH)3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -308.548756635; Eh | |||
| 24-May-2024 | /Molecules MeOMe | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2SVP GEN | -154.802862897; Eh | |||
| 24-May-2024 | /Molecules AcH | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2SVP GEN | -153.615407273; Eh | |||
| 24-May-2024 | /Molecules H2O | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2SVP GEN | -76.3244287889; Eh | |||
| 24-May-2024 | /Molecules (S)-Sarin | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2SVP GEN | -749.527937398; Eh | |||
| 24-May-2024 | /Barrier_Height_M2 Defect_OH_H2O_H2O_TS1 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4117.43287731; Eh |
Results 1-10 of 11 (Search time: 0.001 seconds).
Discover
Program name
- 11 Gaussian