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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | TMS_cation_gas_ex34_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVQZ/C | -407.60782825; Eh | ||||
9-Jan-2023 | /Kinetics_Simulations/Neutral_IPA/DLPNO-CCSDT IPA | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -193.20269917; Eh | ||||
9-Jan-2023 | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT IPA_Prot_3mer | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -579.99675930; Eh | ||||
3-May-2023 | 7_TMU_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -685.96210974; Eh | ||||
3-May-2023 | 7_Py_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -552.53395324; Eh | ||||
3-May-2023 | TMU_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -380.23906504; Eh | ||||
3-May-2023 | TMSF_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -507.42839262; Eh | ||||
3-May-2023 | TMSH_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -408.44876235; Eh | ||||
3-May-2023 | E1-TS_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -931.71694543; Eh | ||||
9-Jan-2023 | /Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_trans_IPA_2mer_zwit_1 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1719.40627848; Eh |
Results 91-100 of 715 (Search time: 0.001 seconds).
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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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Calculation type
- 715 Single point
Method
- 5 RHF