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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-May-2024 | /Ligand_Exchange_M2 Defect_OH_AcH | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4118.34911921; Eh | |||
| 24-May-2024 | /Ligand_Exchange_M2 Defect_OH_AcMe | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4157.61415896; Eh | |||
| 24-May-2024 | /Ligand_Exchange_M2 Defect_OH_DMMP | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4651.00061937; 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 | |||
| 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_OiPr_ML_TS3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4542.20404309; Eh | |||
| 24-May-2024 | /Barrier_Height_M2 Defect_OiPr_Fur_I2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4425.38089644; Eh | |||
| 24-May-2024 | /Barrier_Height_M2 Defect_OiPr_ML_I3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4542.23261403; Eh | |||
| 24-May-2024 | /Barrier_Height_M2 Defect_OH_DMMP_TS4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4650.97417679; Eh | |||
| 24-May-2024 | /Barrier_Height_M2 Defect_OH_DMMP_I3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4651.00061937; Eh |
Results 551-560 of 604 (Search time: 0.001 seconds).