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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/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_trans_IPA_2mer_zwit_1
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1719.40627848; Eh
9-Jan-2023
/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DFT Humulone_Ag_trans_zwit
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization Minimum
-
def2-TZVPP
-1340.97529189; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Humulone_cisKeto_Neutral_Iso1_93
Ieritano, Christian
Orca; 5.0.1; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1187.43518820; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Ag
Ieritano, Christian
Orca; 5.0.3; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-145.88328739; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Ag_2IPA_Iso2
Ieritano, Christian
Orca; 5.0.3; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-532.36641901; 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 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/Tautomerization_Transition_States/DFT Humulone_Ag_trans_IPA_1mer_1R_TS
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization TS
-
def2-TZVPP
-1535.75122290; Eh
9-Jan-2023
/Kinetics_Simulations/Tautomerization_Transition_States/DFT Humulone_Ag_cis_IPA_1mer_1R_TS
Ieritano, Christian
Orca; 5.0.2; RELEASE
Geometry optimization TS
-
def2-TZVPP
-1535.72559136; Eh
Results 21-30 of 305 (Search time: 0.002 seconds).
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305
Tautomerism
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168
Single point
128
Geometry optimization Minimum
4
Geometry optimization
4
Geometry optimization TS
1
Single point Minimum
Method
140
DLPNO-CCSD(T)
