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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Oct-2022 | ametoctradin_CONF1090_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.50993467; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_242_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23192913; Eh | |||
 | 18-Jan-2023 | cafenstrole_CONF80_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1465.94200268; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF1065_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.50982725; Eh | |||
 | 22-Sep-2023 | Phorate_CONF647_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54509540; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF1046_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51113245; Eh | |||
 | 7-Oct-2022 | amisulbrom_CONF34_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4548.37971806; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF1029_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51133446; Eh | |||
 | 22-Sep-2023 | Phorate_CONF643_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54588958; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF213_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54549027; Eh |
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- 2158 Mass spectrometry
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- 2113 Peptides
- 473 cannabinoid
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