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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Dec-2023 | /GeomOpt_OLYP_def2TZVPP NC1 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | ROLYP | DEF2TZVPP | -1418.70181251; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene P4 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -525.1005794; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP A15 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -2216.0445248; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene A15 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -1323.8600492; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene A37 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | ROLYP | LANL2DZ | -1249.32738142; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_def2TZVPP P4 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1751.7938004; Eh |
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