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Humulone_Neutralization_and_Tautomerization
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Issue Date
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Method(s)
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Energy
Solv.
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Orb.
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
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 IPA_Prot_3mer
Ieritano, Christian
Orca; 5.0.2; RELEASE
Single point
DLPNO-CCSD(T)
def2-TZVPP; def2-TZVPP/C
-579.99675930; 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_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/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/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/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/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
Results 1-10 of 140 (Search time: 0.001 seconds).
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140
Ieritano, Christian
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140
Silver
140
Tautomerism
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140
Orca
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140
Single point