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. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_pbe1pbe | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -7483.96651869; Eh | ||||
30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_pbe1pbe | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -7634.30180986; Eh | ||||
18-Apr-2024 | tC-DEA+6H2O_tdpbe_ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; TD-FC | CC-PVDZ | -1732.0133214; 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_tdpbe_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; TD-FC | GEN | -1288.5783945; Eh | ||||
18-Apr-2024 | uracil+4H2O_tdpbe_ccpVDZ_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; TD-FC | CC-PVDZ | -719.882334; Eh | ||||
18-Apr-2024 | uracil+4H2O_tdpbe_tzvp_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; TD-FC | TZVP | -720.1190772; Eh | ||||
18-Apr-2024 | uracil+4H2O_tdpbe_pc1_smd | Pearce, Harrison | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE; TD-FC | GEN | -719.7127201; Eh | ||||
2-May-2024 | /calcs/03_NICS/01_ring_centers/04_My2_DADBP/01_precursors/3_8_isomer _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -954.130692752; Eh | ||||
2-May-2024 | /calcs/03_NICS/01_ring_centers/04_My2_DADBP/01_precursors/1_6_isomer _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -647.148690412; Eh |
Results 421-430 of 444 (Search time: 0.001 seconds).
Discover
Subject
Program name
- 444 Gaussian