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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_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) | -1265.1531248; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF803_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99838784; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF845_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99791846; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF886_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99708794; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF88_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99716379; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF9_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99770328; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF496_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01624301; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF50_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01556527; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF612_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01734232; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF62_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01346724; Eh |
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