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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pefurazoate_CONF16_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01557113; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1819_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01752800; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1762_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01662066; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF197_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01419742; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF2_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01394055; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF2191_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01483026; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF2304_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01707263; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF2330_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01731413; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF30_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1167831; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF32_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1167636; Eh |
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