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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | prochloraz_CONF506_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63866672; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1223_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99830353; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF123_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.00115212; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1456_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99824038; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF146_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99633530; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1554_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99693639; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF7_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) | -1646.118835; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF52_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) | -1646.116763; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF1_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) | -1265.1337663; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF46_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49185221; Eh |
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