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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Nov-2023 | h2 | Penas, Francesc | Gaussian; 16; EM64W-G16RevC.01 | Single point Minimum | - | 6-31G(D,P) | -1.17853935735; Eh | |||
 | 24-May-2024 | /Barrier_Height_M2 Defect_OH_H2O_H2O_TS1 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4117.43287731; Eh | |||
| 24-May-2024 | /Barrier_Height_M2 Defect_OiPr_Fur_TS2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4425.35448403; Eh | |||
| 24-May-2024 | /Barrier_Height_M2 Defect_OiPr_ML_TS3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | DEF2TZVP DEF2SVP GEN | -4542.20404309; Eh | |||
| 24-May-2024 | /Barrier_Height_M2 Defect_OiPr_Fur_I2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4425.38089644; Eh | |||
| 24-May-2024 | /Barrier_Height_M2 Defect_OiPr_ML_I3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4542.23261403; Eh | |||
| 24-May-2024 | /Barrier_Height_M2 Defect_OH_DMMP_TS4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4650.97417679; Eh | |||
| 24-May-2024 | /Barrier_Height_M2 Defect_OH_DMMP_I3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4651.00061937; Eh | |||
 | 28-Feb-2024 | Int4 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79139125; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/03_PDM/2_7_isomer _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5291.33026162; Eh |
Results 222701-222710 of 224137 (Search time: 0.217 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