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Humulone_Neutralization_and_Tautomerization
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Issue Date
Title
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Calculation type
Method(s)
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Energy
Solv.
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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_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_2mer_1S_1R_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1719.81827781; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_1mer_1S_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1526.60845947; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_1mer_1R_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1526.59594757; Eh
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_1mer_1S_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1526.59738886; 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_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_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_2mer_2S_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1719.81337724; 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
Results 51-60 of 305 (Search time: 0.001 seconds).
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Author
305
Ieritano, Christian
Subject
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)
