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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Dec-2022 | piperalin_CONF284_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.08890255; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF1084_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51235786; Eh | |||
 | 23-Dec-2022 | piperalin_CONF282_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.08934556; Eh | |||
 | 15-Nov-2022 | fluopyram_CONF106_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) | -1860.9124549; Eh | |||
 | 15-Nov-2022 | fluopyram_CONF104_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) | -1860.9117831; Eh | |||
 | 20-Sep-2022 | fluopyram_CONF101_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1860.57327542; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF1111_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51116966; Eh | |||
 | 20-Sep-2022 | fluopyram_CONF96_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1860.55178901; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF2123_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54219560; Eh | |||
 | 27-Sep-2022 | metominostrobin_Z_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -954.54418942; Eh |
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