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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_CONF7_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) | -1165.3426622; 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 | 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 | pyrisoxazole_RR_CONF3_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86931463; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF68_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) | -1165.342179; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF73_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97873078; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF74_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97494273; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF7_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.87173511; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF6_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86910348; Eh |
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