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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_16 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66366421; 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_21 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66503462; Eh | |||
 | 15-Mar-2023 | Delta9_THC_Ag_Iso1_14 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66257445; 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_67 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.70991808; Eh | |||
 | 15-Mar-2023 | exo_THC_Ag_Iso2_20 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66491079; Eh | |||
 | 15-Mar-2023 | exo_THC_Ag_Iso2_14 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66422683; Eh | |||
 | 15-Mar-2023 | exo_THC_Ag_Iso2_19 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66511718; Eh | |||
 | 15-Mar-2023 | exo_THC_Ag_Iso2_22 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66303203; Eh |
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Subject
- 473 cannabinoid
- 473 THC
- 34 Ag
- 34 AgO
- 34 density functional theory
- 34 DFT
- 34 metal nanoparticles
- 34 Nanoparticles
- 34 oxidized metals
- 34 oxygen adsorption
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Method
- 238 DLPNO-CCSD(T)
- 34 DFT