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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jun-2024 | /au C_Hex | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 17-Jan-2025 | /nep/1e-9 run_22 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Geometry optimization | - | - | - | |||
 | 20-Sep-2024 | Mol4 | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /au C_BiPh_n | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /push_sequence 8 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /push_sequence 9 | Bro-Jørgensen, William | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 13-Aug-2024 | /EMACs/spin-polarized mo2_fe_not_converged | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 17-Jan-2025 | /nep/1e-8 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
 | 17-Jan-2025 | /nep/1e-6 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - | |||
 | 17-Jan-2025 | /nep/1e-5 run_1 | Bro-Jørgensen, William | LAMMPS; 28 Mar 2023 - Development | Molecular Dynamics | - | - | - |
Results 161-170 of 205 (Search time: 0.002 seconds).
Discover
Subject
Method
- 120 GGAPBE
- 43 RPBEPBE
- 10 RPBE1PBE
- 4 RM052X
- 2 RHF
- 1 RDSDPBEP86-FC
- 1 RrevTPSSrevTPSS
- 1 RwB97XD