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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Oct-2022 | linuron_CONF1_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1529.5982974; Eh | |||
 | 10-Oct-2022 | linuron_CONF1_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1529.38267373; Eh | |||
 | 10-Oct-2022 | linuron_CONF2_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1529.5874021; Eh | |||
 | 10-Oct-2022 | linuron_CONF2_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1529.37304022; Eh | |||
 | 10-Oct-2022 | linuron_CONF2_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1529.6048597; Eh | |||
 | 10-Oct-2022 | linuron_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1529.39054957; Eh | |||
 | 10-Oct-2022 | linuron_CONF2_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1529.5985516; Eh | |||
 | 10-Oct-2022 | linuron_CONF2_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1529.38304573; Eh | |||
 | 31-Mar-2023 | Liothyronine_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1828.27068462; Eh | |||
 | 31-Mar-2023 | Liothyronine_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1828.27589780; Eh | |||
 | 31-Mar-2023 | Liothyronine_3 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1828.27535488; Eh | |||
 | 31-Mar-2023 | LIOTHYRONINE_4 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1828.27535583; Eh | |||
 | 31-Mar-2023 | LIOTHYRONINE_5 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1828.27422329; Eh | |||
 | 31-Mar-2023 | LIOTHYRONINE_6 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1828.27969399; Eh | |||
 | 31-Mar-2023 | LIOTHYRONINE_7 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1828.27629815; Eh | |||
 | 31-Mar-2023 | LLGGGGDFR | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -3086.38116694; Eh | |||
 | 20-Jan-2021 | Lobatin_B | Semenov, Valentin | Gaussian; 09; IA32W-G09RevA.02 | Geometry optimization Minimum | RM062X | CC-PVQZ AUG-CC-PVQZ GEN | -1303.18697609; Eh | |||
 | 31-Mar-2023 | LORATADINE_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1572.82713544; Eh | |||
 | 31-Mar-2023 | LORATADINE_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1572.82802308; Eh | |||
 | 31-Mar-2023 | LORATADINE_3 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1572.85589109; Eh |