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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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_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 | Me4N_ACN_0a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -214.18319590; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_2a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -479.75315407; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_1a | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -346.96979882; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_3a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -780.19702692; Eh | |||
 | 5-Aug-2022 | NicotinicAcid_MeOH_3d_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -780.19299724; Eh | |||
 | 5-Aug-2022 | 3-BrQ_ACN_1b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3103.68393095; Eh | |||
 | 5-Aug-2022 | 3-BrQ_ACN_1a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3103.69908682; Eh |
Results 21-30 of 45 (Search time: 0.001 seconds).