Browsing by Author Haack, Alexander
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Mar-2023 | 1245_BENZENETETRAMINE_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -454.10059544; Eh | |||
| 31-Mar-2023 | 1_2DITHIOLE3THIONE_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1310.39468853; Eh | |||
| 31-Mar-2023 | 1_2DITHIOLE3THIONE_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1310.40564134; Eh | |||
| 31-Mar-2023 | 1_2DITHIOLE3THIONE_3 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1310.46264044; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_0_ACN_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -477.98368951; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_0_ACN_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -481.29946087; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_0_ACN_1_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -609.98690264; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_0_ACN_1_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -614.17883932; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_0_ACN_2_b_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -741.97648941; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_0_ACN_2_b_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -747.00409210; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_0_IPA_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -477.98368951; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_0_IPA_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -481.29946087; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_0_IPA_1_e_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -671.20635599; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_0_IPA_1_e_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -675.83585508; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_0_IPA_2_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -864.41748493; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_0_IPA_2_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -870.36311957; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_1_ACN_0_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -554.06474137; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_1_ACN_0_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -557.79810088; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_1_ACN_1_a_Ehigh | Haack, Alexander | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -686.06212451; Eh | |||
 | 7-Mar-2023 | 2-ethylquinoline_H2O_1_ACN_1_a_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -690.67188159; Eh |