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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_0 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5016.39606; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_1 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5169.7757156; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_1 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5169.9025057; Eh | |||
 | 14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M7 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1498.2794375; Eh | |||
 | 14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M8 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -1499.99123310; Eh | |||
 | 14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_TZVP M6 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2300.50126179; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/01_My/n_2 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -724.413827979; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/01_My/n_2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.4132576; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/01_My/n_2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.4145061; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_3 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1801.21336; Eh |
Results 222731-222740 of 224137 (Search time: 0.19 seconds).
Discover
Subject
- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2492 Reactivity
- 1664 Density functional calculations
- 1523 Homogeneous catalysis
- 968 Water splitting
- next >
Calculation type