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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M1 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1444.5065045; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M2 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1444.5307359; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M17 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1493.0227482; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M20 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1146.2682235; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M19 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1948.4886481; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M18 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1948.4987251; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M23 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1147.9645167; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M22 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1147.9701741; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M21 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1146.2620486; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M4 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1099.4885138; Eh |
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