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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isopropylene_4 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -461.02445068; Eh | ||||
5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Ethylene_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -421.96963416; Eh | ||||
5-May-2021 | /Benzylpyridinium/DLPNO-CCSDT pOiPr_BP_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -707.87418393; Eh | ||||
5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_t_butylene_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -500.07811224; Eh | ||||
5-May-2021 | /BenzylAlcohol_Alkene_Complex/DLPNO-CCSDT Benzylium_OH_Isoproylene_5 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -461.02320464; Eh | ||||
5-May-2021 | /Carbocations/DLPNO-CCSDT tert-butylium | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -156.50471503; Eh | ||||
5-May-2021 | /Alkenes/DLPNO-CCSDT tert-butylene | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -156.17312688; Eh | ||||
3-May-2023 | B1-TS_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1756.00436293; Eh | ||||
3-May-2023 | TMU_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -380.24042245; Eh | ||||
3-May-2023 | BTU_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -534.11074557; Eh |
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Subject
- 238 cannabinoid
- 238 silver
- 238 THC
- 140 Silver
- 140 Tautomerism
- 109 Amides
- 109 Carbocations
- 109 Dications
- 109 Lewis acids
- 23 Differential Mobility Spectrometry
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Method
- 5 RHF