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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Jul-2023 | close_bpy | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915 | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 10-Jan-2024 | close_bpy | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915 | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 28-Jul-2023 | close_silane | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915 | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 10-Jan-2024 | close_silane | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-76-gf0a1dd915-dirty | Geometry optimization | GGAPBE | - | - | - | - | - |
 | 27-Apr-2023 | Co-aGNR | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 27-Apr-2023 | CoC6H6 | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 27-Apr-2023 | Cr-7aGNR | Leitherer, Susanne | Siesta; 5.0.0-alpha-66-gf9a5d6fbe-dirty | Single point | GGAPBE | - | - | - | - | - |
 | 16-Jun-2021 | cyclopentadiene | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-311G(D,P) | -193.886599880; Eh | |||
 | 28-Feb-2021 | dimethyl-3cumulene | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | - | |||
 | 16-Jun-2021 | dph_diyne_0 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-31G(D,P) | -614.843277156; Eh | |||
 | 16-Jun-2021 | dph_diyne_15 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -614.9693823; Eh | |||
 | 16-Jun-2021 | dph_diyne_30 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -614.969280129; Eh | |||
 | 16-Jun-2021 | dph_diyne_45 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | 6-311G(D,P) | -614.969139711; Eh | |||
 | 16-Jun-2021 | dph_diyne_60 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -614.968995723; Eh | |||
 | 16-Jun-2021 | dph_diyne_75 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -614.968889692; Eh | |||
 | 16-Jun-2021 | dph_diyne_89_5 | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RPBEPBE | 6-311G(D,P) | -614.968850905; Eh | |||
 | 5-Aug-2021 | dzp_8cum_me | Bro-Jørgensen, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | 6-31G(D,P) | -423.224001865; Eh | |||
 | 3-Jan-2024 | /EMACs/closed-shell cu4 | 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 mo2_fe | Bro-Jørgensen, William | Siesta; 5.0.0-alpha-47-g7a406a0ec-dirty | Single point | GGAPBE | - | - | - | - | - |