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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_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_1mer_1R_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1526.59658117; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_0mer_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1333.38500366; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_0mer_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1333.37856106; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_3mer_2S_1R_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1913.03570710; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_3mer_2S_1R_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1913.02921949; 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 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_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/DLPNO-CCSDT Ag_2IPA_Iso1
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-532.34855372; 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
Results 31-40 of 305 (Search time: 0.001 seconds).
Discover
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)