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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jan-2023 | piperophos_CONF1718_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1968.77528892; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF1490_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54416746; Eh | |||
 | 17-Jan-2023 | pretilachlor_CONF646_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97188094; Eh | |||
 | 9-Sep-2022 | tolfenpyrad_CONF443_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1588.49771247; Eh | |||
 | 7-Oct-2022 | meptyldinocap_CONF525_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1261.16162985; Eh | |||
 | 18-Jan-2023 | piperophos_CONF1710_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1968.77403570; Eh | |||
 | 18-Jan-2023 | metolachlor_CONF104_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1250.33173685; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF631_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53472231; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF1791_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51015227; Eh | |||
 | 10-Sep-2022 | ethametsulfuron_CONF422_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.70030212; Eh |
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- 2158 Mass spectrometry
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- 2113 Peptides
- 473 cannabinoid
- 473 silver
- 473 THC
- 394 Lewis acids
- 309 collision cross section
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