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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
| 24-May-2024 | /Ligand_Exchange_M2 Defect_OH_MeOH | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4080.31499529; Eh | |||
| 24-May-2024 | /Molecules AcOH | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2SVP GEN | -228.791664486; Eh | |||
| 24-May-2024 | /Molecules AcMe | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2SVP GEN | -192.878750335; Eh | |||
| 24-May-2024 | /Molecules DMMP | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2SVP GEN | -686.239961101; Eh |
Results 161-168 of 168 (Search time: 0.001 seconds).