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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
5-May-2021 | /Benzylpyridinium/DLPNO-CCSDT pOEt_BP_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -668.82379535; Eh | ||||
5-May-2021 | /Benzylium/DLPNO-CCSDT pOtBu_Benzylium_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -500.09023468; Eh | ||||
5-May-2021 | /Benzylium/DLPNO-CCSDT pOiPr_Benzylium_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -461.03790975; Eh | ||||
5-May-2021 | /Benzylium/DLPNO-CCSDT pOEt_Benzylium_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -421.98928360; Eh | ||||
5-May-2021 | /Benzylium/DLPNO-CCSDT pOEt_Benzylium_1 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -421.99157276; Eh | ||||
5-May-2021 | /Carbocations/DLPNO-CCSDT Ethylium | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -78.34609720; Eh | ||||
5-May-2021 | /Pyridine Pyridine_-_DLPNO-CCSDT | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -246.78542710; Eh | ||||
5-May-2021 | /Benzylpyridinium/DLPNO-CCSDT pOtBu_BP | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -746.91763534; Eh | ||||
5-May-2021 | /Benzylpyridinium/DLPNO-CCSDT pOEt_BP_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -668.82060580; Eh | ||||
5-May-2021 | /Benzylium/DLPNO-CCSDT pOEt_Benzylium_3 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -421.99157295; Eh |
Results 21-30 of 443 (Search time: 0.001 seconds).
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Subject
- 238 cannabinoid
- 238 silver
- 238 THC
- 140 Silver
- 140 Tautomerism
Calculation type
- 443 Single point