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| 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_MeOH | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4080.31499529; Eh | |||
| 24-May-2024 | /Node_M1 Defect_OH_H2O | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -5656.10198547; Eh | |||
| 24-May-2024 | /Node_M1 Defect_OH_none | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -5579.71470699; Eh | |||
| 24-May-2024 | /Node_M1 Pristine | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -5923.67855481; 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 (S)-Sarin | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2SVP GEN | -749.527937398; 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 | |||
| 14-Jun-2024 | /631Gd/M06 TS2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | 6-31G(D) | -347.747646804; Eh |
Results 561-570 of 604 (Search time: 0.002 seconds).