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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_SMDbenzene P16 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -469.2266167; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP A37 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -2141.4364656; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP As2 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -3411.1446387; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene A13 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -1086.9748163; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene A12 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -1088.1665854; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene 9 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -1402.3935813; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_def2TZVPP As2 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -3411.1285292; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_def2TZVPP H3 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1281.1095088; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_def2TZVPP CO | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1168.2489202; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene P8 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -864.3362883; Eh |
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