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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Apr-2024 | uracil+4H2O_tdcamb3_ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | CC-PVDZ | -720.3720642; Eh | ||||
18-Apr-2024 | uracil+4H2O_tdb3_ccpVTZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVTZ | -720.9181408; Eh | ||||
18-Apr-2024 | uracil+4H2O_tdb3_ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ | -720.6545616; Eh | ||||
18-Apr-2024 | uracil+4H2O_tdcamb3_tzvp_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | TZVP | -720.6400021; Eh | ||||
18-Apr-2024 | uracil+4H2O_tdcamb3_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | GEN | -720.2336533; Eh | ||||
18-Apr-2024 | tCo-CN+6H2O_tdwb_tzvp_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RwB97XD; TD-FC | TZVP | -1290.3059231; Eh | ||||
18-Apr-2024 | uracil+4H2O_tdb3_tzvp_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | TZVP | -720.919834; Eh | ||||
18-Apr-2024 | uracil+4H2O_tdb3_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | GEN | -720.5123832; Eh | ||||
18-Apr-2024 | tC-DEA+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1733.8987312; Eh | ||||
18-Apr-2024 | tC-DEA+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -2506.045485; Eh |
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