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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_CONF447_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02387981; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF445_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02364860; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF514_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02568426; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF527_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02417627; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF36_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99794649; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF376_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99545460; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF381_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99574700; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_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) | -1265.1532716; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF6_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) | -1265.1526602; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_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) | -1265.1532712; Eh |
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