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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 18-Jan-2023 | dimethenamid_CONF63_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1531.80523324; Eh | |||
![]() | 17-Jan-2023 | pretilachlor_CONF622_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1328.97152197; Eh | |||
![]() | 22-Sep-2023 | Phorate_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54376752; Eh | |||
![]() | 10-Sep-2022 | bensulfuron_CONF509_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1764.53226549; Eh | |||
![]() | 9-Sep-2022 | tolfenpyrad_CONF42_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1588.49750339; Eh | |||
![]() | 18-Jan-2023 | piperophos_CONF1678_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1968.77503603; Eh | |||
![]() | 10-Sep-2022 | ethametsulfuron_CONF412_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.69940332; Eh | |||
![]() | 7-Oct-2022 | ametoctradin_CONF618_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53528121; Eh | |||
![]() | 8-Oct-2022 | clomeprop_CONF32_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1744.44201474; Eh | |||
![]() | 27-Sep-2022 | pyribencarb_CONF306_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1548.19916184; 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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