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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Apr-2024 | tCo-CN+6H2O_tdb3_ccpVTZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP; TD-FC | CC-PVTZ | -1290.7412709; Eh | ||||
18-Apr-2024 | tC-DEA+6H2O_tdwb_ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD; TD-FC | CC-PVDZ | -1733.2389523; Eh | ||||
18-Apr-2024 | tCo-CN+6H2O_tdb3_ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ | -1290.3050095; Eh | ||||
18-Apr-2024 | tCo-CN+6H2O_tdb3_tzvp_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | TZVP | -1290.734622; Eh | ||||
18-Apr-2024 | tCo-CN+6H2O_tdb3_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | GEN | -1290.0345644; Eh | ||||
18-Apr-2024 | tC-DEA+6H2O_tdwb_tzvp_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD; TD-FC | TZVP | -1733.6512117; Eh | ||||
18-Apr-2024 | tC-DEA+6H2O_tdwb_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD; TD-FC | GEN | -1732.9313728; Eh | ||||
18-Apr-2024 | uracil+4H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -720.7866629; Eh | ||||
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 |
Results 21-30 of 92 (Search time: 0.0 seconds).
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- 59 RB3LYP
- 15 RPBE1PBE
- 9 RCAM-B3LYP
- 9 RwB97XD