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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | DIBipy-chelation-TS_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -797.41506961; Eh | ||||
3-May-2023 | 11b_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -852.32054303; Eh | ||||
18-Aug-2023 | EVP_1water | Barroso, Jorge | Orca; 5.0.4; RELEASE | Single point | DLPNO-CCSD(T); RHF | autoaux | -573.59404388; Eh | ||||
3-May-2023 | B3_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -797.42767746; Eh | ||||
3-May-2023 | B3-TS_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -797.39387007; Eh | ||||
3-May-2023 | 12_MeCN_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1308.63433420; Eh | ||||
3-May-2023 | 6_TMU_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -784.86207966; Eh | ||||
3-May-2023 | 6_Py_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -651.43041187; Eh | ||||
3-May-2023 | 3_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -685.23530140; Eh | ||||
3-May-2023 | TMSH_ex34_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVQZ/C | -408.44875727; Eh |
Results 641-650 of 710 (Search time: 0.002 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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Method
- 5 RHF