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Humulone_Neutralization_and_Tautomerization
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9-Jan-2023
/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Humulone_transKeto_Neutral_Iso1_61
Ieritano, Christian
Orca; 5.0.1; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1194.53775756; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Humulone_Enol_Neutral_13
Ieritano, Christian
Orca; 5.0.1; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1194.54479386; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Ag_2IPA_Iso12
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-535.58864779; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Humulone_cisKeto_Neutral_Iso1_93
Ieritano, Christian
Orca; 5.0.1; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1194.53681317; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Ag_2IPA_Iso1
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-535.58864779; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Ag_1IPA
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-341.17186075; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_2mer_1S_1R_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1730.19682464; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_2mer_1S_1R_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1730.19496006; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_1mer_1R_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1535.71187733; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DFT Humulone_Ag_trans_IPA_3mer_2S_1R_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1924.60463080; Eh
Results 11-20 of 128 (Search time: 0.001 seconds).
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Ieritano, Christian
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Silver
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Tautomerism
