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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jun-2021 | /initial_complexes Complex_15_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -3466.62426183; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_14_H | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -3499.34057606; 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 |
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