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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Sep-2022 | ethametsulfuron_CONF415_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.69937321; Eh | ||||
9-Jan-2023 | /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_61 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35729690; Eh | ||||
9-Sep-2022 | tolfenpyrad_CONF426_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1588.49758806; Eh | ||||
7-Oct-2022 | ametoctradin_CONF1470_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54379285; Eh | ||||
8-Oct-2022 | clomeprop_CONF4_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1744.44621280; Eh | ||||
8-May-2023 | pyridate_CONF182_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32223452; Eh | ||||
8-May-2023 | pyridate_CONF181_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32348597; Eh | ||||
17-Jan-2023 | pretilachlor_CONF628_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97307166; Eh | ||||
7-Oct-2022 | ametoctradin_CONF620_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53646031; Eh | ||||
8-Oct-2022 | clomeprop_CONF5_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1744.44615070; Eh |
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- 2158 Mass spectrometry
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- 2113 Peptides
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