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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jun-2023 | /GSH GSH-H_tc_214_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1406.22222925; 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 | |||
 | 5-Aug-2022 | 3-BrQ_ACN_2a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -3235.69003555; Eh | |||
 | 5-Aug-2022 | 3-BrQ_ACN_0_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -2971.69203572; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_1a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -344.76756137; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_2b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -476.75644862; Eh | |||
 | 5-Aug-2022 | Me4N_ACN_2a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -476.76360513; 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_2c_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -665.08806251; Eh |
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