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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_2_ACN_0_c_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -626.94686937; Eh | |||
 | 7-Mar-2023 | 2-hydroxyquinoline_H2O_2_ACN_0_c_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -630.85275614; 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-methyl-6-ethoxyquinoline_H2O_0_IPA_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -595.90446863; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_0_IPA_1_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -785.13924245; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_0_IPA_1_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -790.44001311; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_0_IPA_1_e_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -785.13934560; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_0_IPA_1_e_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -790.43962292; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_0_IPA_2_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -978.35164579; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_0_IPA_2_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -984.96800610; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_1_IPA_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -667.99916765; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_1_IPA_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -672.40311007; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_1_IPA_1_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -861.21570695; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_1_IPA_1_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -866.93443806; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_1_IPA_1_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -861.21428488; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_1_IPA_1_b_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -866.93191719; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_2_IPA_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -744.07607579; Eh | |||
 | 7-Mar-2023 | 2-methyl-6-ethoxyquinoline_H2O_2_IPA_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -748.89758791; Eh | |||
 | 20-Jan-2023 | 2-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8646841; Eh | |||
 | 16-Jan-2023 | 2-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8646841; Eh |