diff --git a/content/subsets.md b/content/subsets.md index 67db7cc6..97851866 100644 --- a/content/subsets.md +++ b/content/subsets.md @@ -45,13 +45,13 @@ as "safe", i.e., considered as chemically accurate or within 0.05 eV of the FCI are made with literature data. ### [QUEST#6](/references#QUEST%236) -This set provides a series of highly accurate vertical excitation energies for 30 (mild or strong) charge-transfer transitions obtained in 17 compounds (aminobenzonitrile, aniline, azulene, benzonitrile, benzothiadiazole, dimethylaminobenzonitrile, dimethylaniline, dipeptide, $\beta$-dipeptide, hydrogen chloride, nitroaniline, nitrobenzene, +This set provides a series of highly accurate vertical excitation energies for 30 (mild or strong) charge-transfer transitions obtained in 17 compounds (aminobenzonitrile, aniline, azulene, benzonitrile, benzothiadiazole, dimethylaminobenzonitrile, dimethylaniline, dipeptide, {{< tex "\beta">-dipeptide, hydrogen chloride, nitroaniline, nitrobenzene, nitrodimethylaniline, nitropyridine N-oxide, N-phenylpyrrole, phthalazine, and quinoxaline] computed from CCSDT/cc-pVDZ excitation energies determined corrected by CC3/CCSDT-3 energies obtained with the cc-pVTZ basis with further basis set corrections (up to aug-cc-pVQZ) obtained at the CCSD and CC2 levels. ### [QUEST#7](/references#QUEST%237) The QUEST#7 subset is composed by 91 vertical excitation energies of 10 bicyclic molecules (azulene, benzoxadiazole, benzothiadiazole, diketopyrrolopyrrole, furofuran, phthalazine, pyrrolopyrrole, quinoxaline, tetrathiafulvalene, and thienothiophene). -In total, we provide aug-cc-pVTZ reference vertical excitation energies for these 91 excited states of these relatively large systems using CC3 and CCSDT. +We provide aug-cc-pVTZ reference vertical excitation energies for 91 excited states of these relatively large systems using CC3 and CCSDT. {{< figure src="/img/CT.png" title="Molecules of the QUEST#6 of QUEST#7 subsets" >}}