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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Mar-2023 | quinaldic-acid_H2O_1_ACN_1_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -795.64629142; Eh | ||||
7-Mar-2023 | quinaldic-acid_H2O_3_ACN_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -815.80251817; Eh | ||||
7-Mar-2023 | quinaldic-acid_H2O_3_ACN_0_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -815.80247765; Eh | ||||
7-Mar-2023 | quinaldic-acid_H2O_2_ACN_0_c_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -739.72403219; Eh | ||||
7-Mar-2023 | ACN_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -131.97879631; Eh | ||||
7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_0_IPA_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -591.91731485; Eh | ||||
7-Mar-2023 | 2-hydroxyquinoline_H2O_1_ACN_1_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -682.85873550; Eh | ||||
7-Mar-2023 | 2-hydroxyquinoline_H2O_1_ACN_1_c_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -682.85427309; Eh | ||||
7-Mar-2023 | 2-hydroxyquinoline_H2O_1_ACN_1_d_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -682.86832882; Eh | ||||
7-Mar-2023 | 2-hydroxyquinoline_H2O_1_ACN_1_e_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -682.86787105; Eh |
Results 701-710 of 715 (Search time: 0.002 seconds).
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Subject
- 238 cannabinoid
- 238 silver
- 238 THC
- 140 Silver
- 140 Tautomerism
- 109 Amides
- 109 Carbocations
- 109 Dications
- 109 Lewis acids
- 23 Differential Mobility Spectrometry
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Program name
- 715 Orca
Method
- 5 RHF