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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-D2 I5 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.56570774; Eh | |||
![]() | 15-Nov-2023 | /Cluster_PBE-D2 I6 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.55854731; Eh | |||
![]() | 15-Nov-2023 | /Cluster_PBE-D3_(diffuse) iPrOH | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2SVP GEN | -193.974219187; Eh | |||
![]() | 15-Nov-2023 | /Cluster_PBE-D3_(diffuse) GVL | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2SVP GEN | -193.974219187; Eh | |||
![]() | 15-Nov-2023 | /Cluster_PBE-D3_(diffuse) MeOH | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2SVP GEN | -115.503647043; Eh | |||
![]() | 15-Nov-2023 | /Cluster_PBE-D3 TS2-3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4540.25283724; Eh | |||
![]() | 15-Nov-2023 | /Cluster_PBE-D3 I3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4540.26346486; Eh | |||
![]() | 15-Nov-2023 | /Cluster_PBE-D3 I4 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.46117363; Eh | |||
![]() | 15-Nov-2023 | /Cluster_PBE-D2 GVL | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2SVP GEN | -345.155792539; Eh | |||
![]() | 15-Nov-2023 | /Cluster_PBE-D3 TS9-10 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4425.91303891; Eh |
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