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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 I2 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4540.36855847; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D2 I4 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.55519848; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3 I2 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4540.26840259; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D2 ML | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2SVP GEN | -459.473649630; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D2 I8 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4232.01662070; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D2 iPrOH | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2SVP GEN | -193.963851351; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D2 Me2CO | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2SVP GEN | -192.772389859; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D2 MeOH | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2SVP GEN | -115.489275231; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3 TS11-1 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4080.72206476; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3 I11 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4080.72803780; Eh |
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