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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 I10 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4425.92957614; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3 I9 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4425.91941331; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3 I7 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4347.45323101; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3 I8 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4231.92396358; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3_(diffuse) Me2CO | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2SVP GEN | -192.780086972; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D2 I1 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4080.82549846; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3 iPrOH | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2SVP GEN | -193.960590976; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D3 GVL | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2SVP GEN | -345.152005678; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D2 TS2-3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4540.35314106; Eh | ||||
15-Nov-2023 | /Cluster_PBE-D2 I3 | Le, Hiep | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | DEF2TZVP DEF2SVP GEN | -4540.36256517; Eh |
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