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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pyrisoxazole_RR_CONF12_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87089175; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF81_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97661930; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF80_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97518164; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF82_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97516726; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF3_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86931463; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF7_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97523578; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF1_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.89167344; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF8_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87176611; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF616_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) | -1165.3407945; Eh | |||
 | 10-Feb-2022 | imazalil_CONF33_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08166382; Eh |
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