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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Sep-2022 | fluindapyr_2_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1237.14501794; Eh | ||||
18-Jan-2023 | pethoxamid_CONF389_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42576603; Eh | ||||
17-Jan-2023 | eptc_CONF45_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -882.67413027; Eh | ||||
15-Nov-2022 | fluopyram_CONF1_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) | -1860.9156701; 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 | ||||
15-Dec-2022 | piperalin_CONF39_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07591278; Eh | ||||
8-Oct-2022 | ametoctradin_CONF1046_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51113245; Eh | ||||
7-Oct-2022 | ametoctradin_CONF213_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54549027; Eh | ||||
15-Nov-2022 | fluopyram_CONF101_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) | -1860.9118064; Eh | ||||
23-Dec-2022 | piperalin_CONF27_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.08813712; Eh |
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