Browsing by Author Ieritano, Christian
Showing results 21 to 40 of 2010
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Mar-2023 | 4_Fluoroamphetamine_0c | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -505.20260989; Eh | |||
 | 31-Mar-2023 | 4AMINOSALICYLIC_ACID_NPROT | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -551.82797331; Eh | |||
 | 31-Mar-2023 | 4AMINOSALICYLIC_ACID_OPROT | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -551.84053632; Eh | |||
 | 31-Mar-2023 | 57_DICHLORO_8_QUINOLINOL | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1396.77973588; Eh | |||
 | 31-Mar-2023 | 5_CHLOROQUINOLINE_0 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -861.93315588; Eh | |||
 | 31-Mar-2023 | 5Cl_MQOH_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -976.50330720; Eh | |||
 | 31-Mar-2023 | 5CN_MQOH_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -609.13048463; Eh | |||
 | 31-Mar-2023 | 5F_MQOH_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -616.14813612; Eh | |||
 | 31-Mar-2023 | 5Me_MQOH_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -556.22053463; Eh | |||
 | 31-Mar-2023 | 5NO2_MQOH_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -721.40941051; Eh | |||
 | 31-Mar-2023 | 5OMe_MQOH_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -631.43942611; Eh | |||
 | 31-Mar-2023 | 5OMe_MQOH_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -631.43942633; Eh | |||
 | 31-Mar-2023 | 6_Cl_2_MeQuinolinium_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -901.25597899; Eh | |||
 | 31-Mar-2023 | 6_Me_2_MeQuinolinium_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -480.98151032; Eh | |||
 | 31-Mar-2023 | 6_NH2_2_MeQuinolinium_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -497.03267406; Eh | |||
 | 31-Mar-2023 | 6_NH2_2_MeQuinolinium_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -496.99058619; Eh | |||
 | 31-Mar-2023 | 6_NO2_2_MeQuinolinium_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -646.17082148; Eh | |||
 | 31-Mar-2023 | 6_OMe_2_MeQuinolinium_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -556.19776093; Eh | |||
 | 31-Mar-2023 | 6_OMe_2_MeQuinolinium_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -556.20015180; Eh | |||
 | 31-Mar-2023 | 6Cl_MQOH_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -976.50409628; Eh |