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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-May-2023 | /CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT AgH | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -146.65967898; Eh | ||||
2-May-2023 | /CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT 2_Me_2-6_octadiene | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -350.22578557; Eh | ||||
2-May-2023 | /CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT 2_Me_2-6_octadiene_Ag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -495.70711924; Eh | ||||
2-May-2023 | /CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT 1_heptyne_6_ene | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -270.91149868; 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 Delta9_THC_Ag_313frag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -962.00365216; 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 | ||||
2-May-2023 | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT Delta9_THC_Ag_217frag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -689.75587237; Eh | ||||
2-May-2023 | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT CBG_Ag_299frag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -759.60493433; Eh | ||||
2-May-2023 | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT CBG_Ag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1109.88549078; Eh |
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Subject
- 238 cannabinoid
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- 238 THC
- 168 Silver
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- 11 collision cross section
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Method
- 443 DLPNO-CCSD(T)
- 11 DFT
- 4 dlpno-ccsd(t)
- 4 HFTyp
- 4 UHF