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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_18 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.36236134; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_12 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.36530618; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_26 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.36532604; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_13 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.36580158; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_29 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.36787293; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_23 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1341.36173127; Eh | ||||
9-Jan-2023 | /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_11 | Ieritano, Christian | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1341.35157690; Eh | ||||
15-Mar-2023 | Delta8_THC_Ag_Iso1_20 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.70972348; Eh | ||||
15-Mar-2023 | Delta8_THC_Ag_Iso1_11 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.71268126; Eh | ||||
15-Mar-2023 | Delta8_THC_Ag_Iso3_12 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66695861; Eh |
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- 473 cannabinoid
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- 473 THC
- 309 collision cross section
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- 309 ion mobility
- 309 MobCal
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- 309 two-temperature theory
- 305 Silver
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Method
- 443 DLPNO-CCSD(T)
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