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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2024 | isoquinoline-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -400.47709797; Eh | |||
 | 4-Jan-2024 | isoquinoline-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -399.96943963; Eh | |||
 | 4-Jan-2024 | isoquinoline | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -400.76565217; Eh | |||
 | 4-Jan-2024 | DMSO-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -551.53944073; Eh | |||
 | 4-Jan-2024 | enfumafungine_S-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP; def2-TZVPP/C | -2304.92386051; Eh | |||
 | 4-Jan-2024 | enfumafungine_R-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP; def2-TZVPP/C | -2304.43074634; Eh | |||
 | 4-Jan-2024 | enfumafungine_S-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP; def2-TZVPP/C | -2304.42786718; Eh | |||
 | 4-Jan-2024 | enfumafungine_S | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP; def2-TZVPP/C | -2305.20739448; Eh | |||
 | 31-Mar-2024 | (Toluene)K(NTMS2)2ZnCH2Ph+1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -4662.37365181; Eh | |||
 | 31-Mar-2024 | (Toluene)K(NTMS2)2ZnCH2Ph | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -4662.38245724; Eh |
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