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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Mar-2023 | CBD_84 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -962.76333277; Eh | ||||
15-Mar-2023 | CBN_139 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -960.47134812; Eh | ||||
15-Mar-2023 | CBN_119 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -960.47078618; Eh | ||||
15-Mar-2023 | CBN_16 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -960.47014996; Eh | ||||
15-Mar-2023 | CBN_14 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -960.47375206; Eh | ||||
2-May-2023 | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT exo_THC_Ag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.70094051; Eh | ||||
2-May-2023 | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT exo_THC_Ag_313frag_Iso1 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -961.97642547; Eh | ||||
2-May-2023 | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT exo_THC_Ag_219frag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -690.91956222; Eh | ||||
2-May-2023 | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT exo_THC_Ag_217frag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -689.73710400; Eh | ||||
2-May-2023 | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT Delta9_THC_Ag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.70781207; Eh |
Results 411-420 of 443 (Search time: 0.002 seconds).
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Subject
- 238 cannabinoid
- 238 silver
- 238 THC
- 140 Silver
- 140 Tautomerism
Calculation type
- 443 Single point