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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Nov-2021 | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -403.74939980; Eh | |||
 | 17-Nov-2021 | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_1c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -403.71217727; Eh | |||
 | 17-Nov-2021 | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3052.40094343; Eh | |||
 | 17-Nov-2021 | /bare_ions SalicylicAcid_c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -496.45308387; Eh | |||
 | 17-Nov-2021 | /bare_ions SalicylicAcid_a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -496.43304005; Eh | |||
 | 17-Nov-2021 | /bare_ions SalicylicAcid_b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -496.43304005; Eh | |||
 | 17-Nov-2021 | /bare_ions Nortriptyline | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -791.84876827; Eh | |||
 | 17-Nov-2021 | /bare_ions Phenacetin | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -594.52977939; Eh | |||
 | 17-Nov-2021 | /bare_ions Tramadol | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -830.41929399; Eh | |||
 | 17-Nov-2021 | /Aniline_Clusters/H2O_Clusters Aniline_H2O_4g | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -593.84191102; Eh |
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