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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_RS_CONF8_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) | -1265.1550648; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF7_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) | -1265.1555172; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF960_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) | -1165.3621614; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.27857147; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF19_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.31063388; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF15_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30201545; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF19_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30235471; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF8_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30327916; Eh | |||
 | 10-Feb-2022 | triforine_RR_CONF4_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.30500564; Eh | |||
 | 10-Feb-2022 | triforine_RS_CONF23_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -3520.27600448; Eh |
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