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Energy
Solv.
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Orb.
9-Jan-2023
/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_cis_IPA_2mer_zwit_2
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1719.40460677; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_61
Ieritano, Christian
Orca; 5.0.1; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1187.43740772; Eh
9-Jan-2023
/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT IPA_Prot_1mer
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-193.52535708; Eh
9-Jan-2023
/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_trans_zwit
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1332.97288210; Eh
9-Jan-2023
/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_trans_IPA_1mer_zwit
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1526.18833947; Eh
9-Jan-2023
/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_cis_IPA_1mer_zwit
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1526.19310484; Eh
9-Jan-2023
/Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Humulone_Enol_Neutral_13
Ieritano, Christian
Orca; 5.0.1; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1187.44317606; Eh
9-Jan-2023
/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT IPA_Prot_2mer
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-386.76474828; Eh
9-Jan-2023
/Kinetics_Simulations/Prot_IPA_and_Zwitterionic_Hum_Ag/DLPNO-CCSDT Humulone_Ag_cis_zwit
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-1332.97398712; Eh
9-Jan-2023
/Kinetics_Simulations/Neutral_IPA/DLPNO-CCSDT IPA
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-193.20269917; Eh
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Ieritano, Christian
