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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2023 | 4_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1367.37275497; Eh | |||
 | 24-Jul-2023 | 4_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.37273609; Eh | |||
 | 24-Jul-2023 | 4_mecn_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1366.72790241; Eh | |||
 | 24-Jul-2023 | Me3SiH_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -409.24848482; Eh | |||
 | 24-Jul-2023 | 4_H-_at_phos_mecn_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1367.36257553; Eh | |||
 | 24-Jul-2023 | 4_H-_at_phos_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1368.26946211; Eh | |||
 | 24-Jul-2023 | PBu3H+_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -813.98120699; Eh | |||
 | 24-Jul-2023 | PBu3H+_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -813.98120439; Eh | |||
 | 24-Jul-2023 | 4_deprot_Bu_alpha_mecn_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1366.20063328; Eh | |||
 | 24-Jul-2023 | 4_deprot_Bu_alpha_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1367.07473183; Eh |
Results 11-20 of 92 (Search time: 0.001 seconds).