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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Jan-2024 | /EMACs/closed-shell mo3_npo | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /EMACs/spin-polarized ni5_pyr | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /EMACs/spin-polarized ru5_pyr | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /EMACs/spin-polarized cu4 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /EMACs/spin-polarized ni3_pyr | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-73-ga645added | Single point | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /EMACs/closed-shell cu4 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /gaussian_without_au C_Stilb | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-31G(D) | -2757.83737508; Eh | |||
 | 26-Jun-2024 | /siesta_without_au A_stilb_trans | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 26-Jun-2024 | /push_sequence 3 | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 3-Jan-2024 | /EMACs/spin-polarized mo2_co | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-73-ga645added | Geometry optimization | GGAPBE | - | - | - | - | - |
Results 131-140 of 205 (Search time: 0.001 seconds).
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- 10 RPBE1PBE
- 4 RM052X
- 2 RHF
- 1 RDSDPBEP86-FC
- 1 RrevTPSSrevTPSS
- 1 RwB97XD