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Humulone_Neutralization_and_Tautomerization
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Issue Date
Title
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Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_1mer_1R_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1535.78585924; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_3mer_2S_1R_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1924.60673416; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_3mer_2S_1R_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1924.60220978; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_0mer_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1341.35982653; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_0mer_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1341.37273660; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_2mer_2S_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1730.19191394; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_1mer_1S_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1535.76144495; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_1mer_1S_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1535.78508618; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_0mer_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1341.38508329; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_cis_IPA_2mer_2S_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1730.20698026; Eh
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Ieritano, Christian
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Tautomerism
