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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Jan-2024 | /Ynes cd_2yne | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - | |
3-Jan-2024 | /Ynes zn_2yne | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - | |
3-Jan-2024 | /Ynes 4yne | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - | |
3-Jan-2024 | /Ynes 2yne | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - | |
3-Jan-2024 | /EMACs/closed-shell mo2_co | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - | |
3-Jan-2024 | /EMACs/closed-shell ru5_pyr | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - | |
3-Jan-2024 | /EMACs/closed-shell ru3_pyr | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-72-ged031a21a | Single point | GGAPBE | - | - | - | - | - | |
10-Jan-2024 | close_silane | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - | |
10-Jan-2024 | far_silane | Bro-Jørgensen, William | Siesta; NO_VERSION_LABEL_AVAILABLE | Geometry optimization | GGAPBE | - | - | - | - | - | |
10-Jan-2024 | close_bpy | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915 | Geometry optimization | GGAPBE | - | - | - | - | - |
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