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Humulone_Neutralization_and_Tautomerization
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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Ag_1IPA
Ieritano, Christian
Orca; 5.0.3; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-339.12918487; Eh
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 Ag
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point Minimum
-
def2-TZVPP
-146.73022787; 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/Tautomerization_Transition_States/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_1S_1R_TS
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1719.76207884; Eh
9-Jan-2023
/Kinetics_Simulations/Tautomerization_Transition_States/DLPNO-CCSDT Humulone_Ag_trans_IPA_1mer_1R_TS
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1526.54315362; Eh
9-Jan-2023
/Kinetics_Simulations/Tautomerization_Transition_States/DLPNO-CCSDT Humulone_Ag_cis_IPA_3mer_2S_1R_TS
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1912.97494047; Eh
9-Jan-2023
/Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_trans_IPA_3mer_2S_1R_TS
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
-
def2-TZVPP
-1924.56740286; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_2mer_2S_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1719.82545132; 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
Results 41-50 of 305 (Search time: 0.001 seconds).
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Author
305
Ieritano, Christian
Subject
305
Silver
305
Tautomerism
Calculation type
168
Single point
128
Geometry optimization Minimum
4
Geometry optimization
4
Geometry optimization TS
1
Single point Minimum
Method
140
DLPNO-CCSD(T)