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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_CONF774_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99970959; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF76_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99733863; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF768_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99746142; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_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) | -1265.1334175; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF6_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) | -1265.1323622; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF1_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) | -1265.1547667; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF8_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) | -1265.133417; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF60_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49163363; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF59_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49162491; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF6_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49056055; Eh |
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