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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
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_1S_1R_enol
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1719.81517131; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_2S_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1719.83105930; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_1S_1R_keto
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1719.82001446; Eh
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