Browsing by Author Ieritano, Christian
Showing results 1 to 20 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 | 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 | |||
 | 31-Mar-2023 | 23_OH_67CLQUINOXALINE | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1488.05559204; Eh | |||
 | 31-Mar-2023 | 2_MERCAPTOBENZOTHIAZOLE_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1121.29935990; Eh | |||
 | 31-Mar-2023 | 2_MERCAPTOBENZOTHIAZOLE_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1121.22738025; Eh | |||
 | 31-Mar-2023 | 2AminoEthylPhos | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -703.36398290; Eh | |||
 | 31-Mar-2023 | 2AMINOETHYLPHOS_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -703.34673523; Eh | |||
 | 31-Mar-2023 | 2AMINOETHYLPHOS_3 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -703.34069865; Eh | |||
 | 31-Mar-2023 | 345_TRIBROMOPYRIDINE | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -7969.48751923; Eh | |||
 | 31-Mar-2023 | 3_AMINOQUINOLINE_PROT2_0 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -457.69787975; Eh | |||
 | 31-Mar-2023 | 3_BROMOQUINOLINE_0 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -2975.93300069; Eh | |||
 | 31-Mar-2023 | 3_Hydroxycarbofuran_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -822.42912255; Eh | |||
 | 31-Mar-2023 | 3_Hydroxycarbofuran_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -822.42146768; Eh | |||
 | 5-May-2021 | /4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_-_DFT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -345.56018621; Eh | |||
 | 5-May-2021 | /4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_DLPNO-CCSDT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -343.52851270; Eh | |||
 | 31-Mar-2023 | 4_CYANOBENZYLAMINE_0 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -419.53626133; Eh | |||
 | 31-Mar-2023 | 4_Fluoroamphetamine_0a | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -505.20473919; Eh | |||
 | 31-Mar-2023 | 4_Fluoroamphetamine_0b | Ieritano, Christian; Haack, Alexander | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -505.19868012; Eh |