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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2023 | Me3Si+_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -408.44516186; Eh | ||||
24-Jul-2023 | F-_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -99.58814107; Eh | ||||
24-Jul-2023 | 4_deprot_DHP-pos4_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1367.11062474; Eh | ||||
24-Jul-2023 | 4_deprot_DHP-pos3_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1367.05622747; Eh | ||||
24-Jul-2023 | 4_deprot_Me_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1367.05241993; Eh | ||||
24-Jul-2023 | H-_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -0.62131075; Eh | ||||
24-Jul-2023 | F-_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -99.73376204; Eh | ||||
24-Jul-2023 | H-_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -0.44561699; Eh | ||||
24-Jul-2023 | 4_deprot_DHP-pos2_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1367.06413961; Eh |
Results 1-9 of 9 (Search time: 0.001 seconds).