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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2023 | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_62 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35325297; Eh | ||||
27-Sep-2022 | pyribencarb_CONF313_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1548.19717254; Eh | ||||
7-Oct-2022 | ametoctradin_CONF757_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54496380; Eh | ||||
8-Oct-2022 | ametoctradin_CONF1762_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51075035; Eh | ||||
18-Jan-2023 | piperophos_CONF1686_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1968.77334994; Eh | ||||
9-Sep-2022 | thifensulfuron_CONF3_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1986.77577188; Eh | ||||
27-Sep-2022 | pyribencarb_CONF312_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1548.19716278; Eh | ||||
25-Apr-2023 | flumiclorac-pentyl_CONF340_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1805.18604237; Eh | ||||
18-Jan-2023 | dimethenamid_CONF90_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1531.80510457; Eh | ||||
22-Sep-2023 | Phorate_CONF112_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54568120; Eh |
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- 2158 Mass spectrometry
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- 2113 Peptides
- 473 cannabinoid
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