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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-H+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1970.3923806; Eh | |||
 | 18-Apr-2024 | thymine+7H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -989.5174432; Eh | |||
 | 18-Apr-2024 | tCo-CN+6H2O_tdcamb3_ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | CC-PVDZ | -1289.7511426; Eh | |||
 | 18-Apr-2024 | tCo-CN+6H2O_tdpbe_ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; TD-FC | CC-PVDZ | -1288.899931; Eh | |||
 | 18-Apr-2024 | tCo-CN+6H2O_tdcamb3_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | GEN | -1289.4873034; 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 | carbostyril+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1030.7828543; Eh | |||
 | 18-Apr-2024 | cytosine+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1006.7702095; Eh | |||
 | 18-Apr-2024 | guanine+6H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1001.5013456; Eh |
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- 14799 RB3LYP
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- 6 RPBE1PBE
- 6 RwB97XD
- 1 RM06L