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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/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 Delta8_THC_Ag_245frag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -767.80638502; Eh | |||
 | 2-May-2023 | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT Delta8_THC_Ag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.71064390; Eh | |||
 | 2-May-2023 | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT CBN_Ag_frag295 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -920.64375749; Eh | |||
 | 2-May-2023 | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT CBN_Ag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1106.39924272; Eh | |||
 | 2-May-2023 | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT CBG_Ag_193frag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -614.04768992; Eh | |||
 | 2-May-2023 | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT CBD_Ag_231frag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -728.83622117; Eh | |||
 | 2-May-2023 | /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT CBC_Ag | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.70425658; Eh | |||
 | 2-May-2023 | /CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT Isoprene_AgH | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -340.71401994; Eh | |||
 | 2-May-2023 | /CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT AgMe | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -185.70567517; Eh |
Results 451-460 of 487 (Search time: 0.002 seconds).
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Subject
- 238 cannabinoid
- 238 silver
- 238 THC
- 168 Silver
- 168 Tautomerism
- 11 collision cross section
- 11 high-field mobility
- 11 ion mobility
- 11 MobCal
- 11 trajectory method
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Method
- 443 DLPNO-CCSD(T)
- 11 DFT
- 4 dlpno-ccsd(t)
- 4 HFTyp
- 4 UHF