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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Mar-2023 | Delta9_THC_Ag_Iso1_67 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.65443669; Eh | ||||
15-Mar-2023 | Delta9_THC_Ag_Iso1_62 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66027380; Eh | ||||
15-Mar-2023 | Delta9_THC_Ag_Iso1_31 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.65903520; Eh | ||||
15-Mar-2023 | Delta9_THC_Ag_Iso1_4 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66592878; Eh | ||||
15-Mar-2023 | Delta9_THC_Ag_Iso1_5 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66348101; Eh | ||||
15-Mar-2023 | Delta9_THC_Ag_Iso1_1 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66449076; Eh | ||||
15-Mar-2023 | Delta9_THC_Ag_Iso1_21 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66503462; Eh | ||||
15-Mar-2023 | exo_THC_Ag_Iso2_14 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.71133587; Eh | ||||
15-Mar-2023 | exo_THC_Ag_Iso1_54 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.70187485; Eh | ||||
15-Mar-2023 | exo_THC_Ag_Iso1_38 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.70916102; Eh |
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Subject
- 473 cannabinoid
- 473 silver
- 473 THC
- 309 collision cross section
- 309 high-field mobility
- 309 ion mobility
- 309 MobCal
- 309 trajectory method
- 309 two-temperature theory
- 305 Silver
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Method
- 443 DLPNO-CCSD(T)
- 11 DFT
- 8 HFTyp
- 8 UHF
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- 3 RwB97XD
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