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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Mar-2025 | blasticidin-S_CONF55_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.90672999; Eh | |||
 | 21-Mar-2025 | blasticidin-S_CONF64_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.81718752; Eh | |||
 | 21-Mar-2025 | pyrimethanil_CONF3_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -629.6311868; Eh | |||
 | 21-Mar-2025 | pyrimethanil_CONF3_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -629.6214284; Eh | |||
 | 21-Mar-2025 | streptomycin_CONF263_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2110.01908665; Eh | |||
 | 21-Mar-2025 | streptomycin_CONF272_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2110.01258523; Eh | |||
 | 21-Mar-2025 | streptomycin_CONF272_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -2109.94625507; Eh | |||
 | 21-Mar-2025 | pyrimethanil_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -629.44283785; Eh | |||
 | 21-Mar-2025 | pyrimethanil_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -629.43355578; Eh | |||
 | 21-Mar-2025 | oxytetracycline_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1639.53392262; Eh |
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