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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Mar-2025 | cyprodinil_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -706.83822882; Eh | |||
 | 21-Mar-2025 | cyprodinil_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -706.84877769; Eh | |||
 | 21-Mar-2025 | cyprodinil_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -706.84964565; Eh | |||
 | 21-Mar-2025 | blasticidin-S_CONF80_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.90986877; Eh | |||
 | 21-Mar-2025 | blasticidin-S_CONF80_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.81689100; Eh | |||
 | 21-Mar-2025 | blasticidin-S_CONF56_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1477.81580798; Eh | |||
 | 21-Mar-2025 | streptomycin_CONF272_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) | -2110.6003213; Eh | |||
 | 21-Mar-2025 | streptomycin_CONF272_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) | -2110.5291772; Eh | |||
 | 21-Mar-2025 | pyrimethanil_CONF2_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -629.6385406; Eh | |||
 | 21-Mar-2025 | mepanipyrim_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -705.59299749; Eh |
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