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Humulone_Neutralization_and_Tautomerization
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Issue Date
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Calculation type
Method(s)
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Energy
Solv.
Vibr.
Orb.
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_1mer_1S_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1535.76179975; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_0mer_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1341.29619736; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_3mer_2S_1R_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1924.58351533; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_2mer_1S_1R_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1730.19611264; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_2mer_1S_1R_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1730.19530038; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_1mer_1R_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1535.72102875; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_2mer_2S_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1730.20548263; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_2mer_2S_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1730.19565182; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_1mer_1S_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1535.79720256; Eh
9-Jan-2023
/Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso3_11
Ieritano, Christian
Orca; 5.0.1; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1341.33219006; Eh
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Ieritano, Christian
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Tautomerism
