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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_CONF617_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99824554; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF619_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99542998; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF642_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99912344; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF64_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99808570; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF69_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99744897; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF71_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99700492; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF7_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99563127; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF740_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99865218; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF741_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99850541; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF11_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 |
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