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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2023 | eptc_CONF47_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -882.67520451; Eh | |||
 | 9-Sep-2022 | fluindapyr_2_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1237.14501794; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF389_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42576603; Eh | |||
 | 17-Jan-2023 | eptc_CONF45_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -882.67413027; Eh | |||
 | 15-Dec-2022 | piperalin_CONF39_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07591278; 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 | ametoctradin_CONF213_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54549027; Eh | |||
 | 23-Dec-2022 | piperalin_CONF27_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.08813712; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF1958_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54197783; Eh | |||
 | 15-Dec-2022 | piperalin_CONF34_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07645282; Eh |
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- 2158 Mass spectrometry
- 2113 Conformation analysis
- 2113 Peptides
- 473 cannabinoid
- 473 silver
- 473 THC
- 394 Lewis acids
- 309 collision cross section
- 309 high-field mobility
- 309 ion mobility
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