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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Sep-2023 | /Vanillin_benchmark Vanillin_(freq)_-_M06_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311++G(2D,2P) | -535.147094840; Eh | |||
 | 24-May-2024 | /Molecules MeOH | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2SVP GEN | -115.560950993; Eh | |||
| 24-May-2024 | /Ligand_Exchange_M2 Defect_H2O_AsO(OH)2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4273.34227418; Eh | |||
| 24-May-2024 | /Ligand_Exchange_M2 Defect_H2O_AcO | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4193.56318121; Eh | |||
| 24-May-2024 | /Ligand_Exchange_M2 Defect_H2O_MeO | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4080.31603927; Eh | |||
| 24-May-2024 | /Ligand_Exchange_M2 Defect_OH_Sarin | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4714.28497946; Eh | |||
| 24-May-2024 | /Ligand_Exchange_M2 Defect_OH_MeOMe | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4119.53687046; Eh | |||
| 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 |
Results 151-160 of 168 (Search time: 0.002 seconds).