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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | triflumizole_E_CONF131_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97884831; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1819_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1165.3405577; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF179_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1165.3400587; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF146_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1165.3422875; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF79_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95246705; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF81_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95461197; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF8_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95453295; Eh | |||
 | 10-Feb-2022 | imazalil_CONF80_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08491842; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF55_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95807298; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF279_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95764732; Eh |
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