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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Jan-2023 | cafenstrole_CONF78_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1465.94281993; Eh | ||||
15-Dec-2022 | piperalin_CONF38_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07654184; Eh | ||||
18-Jan-2023 | cafenstrole_CONF77_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1465.94287946; Eh | ||||
7-Oct-2022 | amisulbrom_CONF24_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4548.37983766; Eh | ||||
7-Oct-2022 | ametoctradin_CONF2123_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54219560; Eh | ||||
27-Sep-2022 | metominostrobin_Z_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -954.54418942; Eh | ||||
7-Oct-2022 | ametoctradin_CONF1817_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54180373; Eh | ||||
18-Jan-2023 | pethoxamid_CONF405_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42372085; Eh | ||||
15-Dec-2022 | piperalin_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07336737; Eh | ||||
17-Jan-2023 | eptc_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -882.67472575; Eh |
Results 51-60 of 80443 (Search time: 0.009 seconds).
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Subject
- 253 Lewis acids
- 238 cannabinoid
- 238 silver
- 238 THC
- 168 Silver
- 168 Tautomerism
- 161 Carbocations
- 126 Amides
- 126 Dications
- 86 Acidity
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Calculation type
Method
- 710 DLPNO-CCSD(T)
- 312 RKS
- 308 DFT
- 26 casscf
- 26 UKS
- 24 ROHF
- 17 RHF
- 10 HFFRAGMENTINTERACTION
- 4 dlpno-ccsd(t)
- 4 HFTyp
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