Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Apr-2024 | tCo-CN+8H2O_tdb3-gd3bj_def2tzvp@tzvp_smd | Pearce, Harrison | Gaussian; 16; EM64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | TZVP DEF2TZVP | -1443.8445546; Eh | |||
 | 18-Apr-2024 | tC-MeO+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -2407.9389445; Eh | |||
 | 18-Apr-2024 | ABN+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -1510.7165971; Eh | |||
 | 18-Apr-2024 | ABN_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=water | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -898.9913379; Eh | |||
 | 18-Apr-2024 | adenine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -467.4338502; Eh | |||
 | 18-Apr-2024 | adenine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP; TD-FC | CC-PVDZ AUG-CC-PVDZ | -467.443528; 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_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_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_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC | GEN | -720.2336533; Eh |
Results 1-10 of 50 (Search time: 0.002 seconds).
Discover
Program name
- 50 Gaussian
Method
- 32 RB3LYP
- 6 RCAM-B3LYP
- 6 RPBE1PBE
- 6 RwB97XD