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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Sep-2023 | /Scaling_factors CH4_(opt-freq)_-_M06_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | 6-311++G(2D,2P) | -40.4907974044; Eh | |||
 | 14-Sep-2023 | /Scaling_factors Cl2_(opt-freq)_-_M06_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | 6-311++G(2D,2P) | -920.346556605; Eh | |||
 | 14-Sep-2023 | /Scaling_factors CO_(opt-freq)_-_M06_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | 6-311++G(2D,2P) | -113.288850265; Eh | |||
 | 14-Sep-2023 | /Vanillin_benchmark Vanillin_(opt)_-_M06_6-311++G(2d,2p)_-_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | 6-311++G(2D,2P) | -535.147094840; 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 |
Results 271-277 of 277 (Search time: 0.002 seconds).