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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_PBE-D3_(diffuse) I6 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.57460597; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3_(diffuse) I3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4540.38532609; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3_(diffuse) I4 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.57849728; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3_(diffuse) TS2-3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4540.37377878; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3 TS5-6 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.44736520; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3 TS6-7 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.44320553; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3 I5 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.47057359; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3 I6 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.45867907; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D2 TS6-7 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.54276149; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D2 TS5-6 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.54476023; Eh |
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