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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Nov-2023 | /Cluster_M06 ML | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2SVP GEN | -459.722904181; Eh | |||
 | 15-Nov-2023 | /Cluster_M06 MeOH | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2SVP GEN | -115.560951605; Eh | |||
 | 15-Nov-2023 | /Cluster_M06 TS2-3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4542.20404309; Eh | |||
 | 15-Nov-2023 | /Cluster_M06 TS5-6 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4349.30438495; Eh | |||
 | 15-Nov-2023 | /Cluster_M06 I6 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4349.31737108; Eh | |||
 | 24-May-2024 | /Molecules MeOMe | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2SVP GEN | -154.802862897; Eh | |||
| 24-May-2024 | /Molecules AcH | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2SVP GEN | -153.615407273; Eh | |||
| 24-May-2024 | /Molecules H2O | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2SVP GEN | -76.3244287889; Eh | |||
| 24-May-2024 | /Barrier_Height_M2 Defect_OH_H2O_H2O_I1 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4117.44348413; Eh | |||
| 24-May-2024 | /Barrier_Height_M2 Defect_OH_H2O_H2O_TS1 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4117.43287731; Eh |
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