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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Aug-2022 | 3-BrQ_ACN_2d_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3235.68926190; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_2a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -479.75315407; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_3d | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -784.56021603; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_2b | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -668.79995595; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_2c | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -668.74741302; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_3a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -784.56149397; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50761826; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50772352; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_2b | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -479.74550644; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_2a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -665.08848449; Eh |
Results 21-30 of 45 (Search time: 0.001 seconds).