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Collection hits:
| Collection Name |
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| SMeDACOPV |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Jan-2024 | /Metallapolyynes fe_2yne_dpme | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-73-ga645added | Single point | 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 | - | - | - | - | - |
 | 20-Sep-2024 | Mol2 | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 20-Sep-2024 | TS-Au-Mol1 | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 20-Sep-2024 | Mol4 | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 20-Sep-2024 | Mol3 | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 20-Sep-2024 | Mol1 | Leitherer, Susanne | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Single point | GGAPBE | - | - | - | - | - |
Results 181-188 of 188 (Search time: 0.002 seconds).
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- 114 GGAPBE
- 43 RPBEPBE
- 10 RPBE1PBE
- 4 RM052X
- 2 RHF
- 1 RDSDPBEP86-FC
- 1 RrevTPSSrevTPSS
- 1 RwB97XD