Published April 29, 2026
| Version v1.0
Dataset
Open
HURQAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of HURQAO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(61.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:272aecdc2a3996efd6647ff9c61d8ce9
|
61.1 MB | Download |
|
md5:e022d352c97a4ac840c2f88be913af71
|
2.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.5b02742 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.137 |
| E(S2) SA-CASSCF / eV | 5.367 |
| E(T1) SA-CASSCF / eV | 2.822 |
| E(T2) SA-CASSCF / eV | 3.263 |
| f(S1) SA-CASSCF | 0.005811541 |
| f(S2) SA-CASSCF | 0.050178741 |
| E(S1) SC-NEVPT2 / eV | 3.0 |
| E(S2) SC-NEVPT2 / eV | 4.818 |
| E(T1) SC-NEVPT2 / eV | 2.896 |
| E(T2) SC-NEVPT2 / eV | 3.558 |
| f(S1) SC-NEVPT2 | 0.005558234 |
| f(S2) SC-NEVPT2 | 0.045041032 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HURQAO |
| SMILES | CC(C)N(C(C)C)C(=S)C1=C(SC(=C1)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C23H25NS2/c1-16(2)24(17(3)4)23(25)20-15-21(18-11-7-5-8-12-18)26-22(20)19-13-9-6-10-14-19/h5-17H,1-4H3 |
| Molecular Formula | C23 H25 N1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HURQAO&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |