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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | imazalil_CONF31_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08156382; Eh | |||
 | 10-Feb-2022 | imazalil_CONF33_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08166382; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF54_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86306186; Eh | |||
 | 10-Feb-2022 | imazalil_CONF35_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08173653; Eh | |||
 | 10-Feb-2022 | imazalil_CONF37_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08124634; Eh | |||
 | 10-Feb-2022 | imazalil_CONF34_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08427769; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF452_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1165.3697344; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF496_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1165.3686272; Eh | |||
 | 10-Feb-2022 | imazalil_CONF53_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10523068; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF56_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86327526; Eh |
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