Published April 29, 2026
| Version v1.0
Dataset
Open
QASCAP
Description
Excited state energies, ORCA output file and optimised ground state geometry of QASCAP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(26.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:7ea5a56b38d3719732b68bf442049630
|
26.1 MB | Download |
|
md5:9d76353e1e8a0b3d4d81684edc83005b
|
1.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg0500573 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.232 |
| E(S2) SA-CASSCF / eV | 4.86 |
| E(T1) SA-CASSCF / eV | 3.622 |
| E(T2) SA-CASSCF / eV | 3.992 |
| f(S1) SA-CASSCF | 0.00159022 |
| f(S2) SA-CASSCF | 0.095476725 |
| E(S1) SC-NEVPT2 / eV | 2.651 |
| E(S2) SC-NEVPT2 / eV | 3.717 |
| E(T1) SC-NEVPT2 / eV | 2.792 |
| E(T2) SC-NEVPT2 / eV | 2.817 |
| f(S1) SC-NEVPT2 | 0.000996181 |
| f(S2) SC-NEVPT2 | 0.073024152 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QASCAP |
| SMILES | OCC1=C(CO)SC(S1)=C1SC(=C(CO)S1)CO |
| InChI | InChI=1S/C10H12O4S4/c11-1-5-6(2-12)16-9(15-5)10-17-7(3-13)8(4-14)18-10/h11-14H,1-4H2 |
| Molecular Formula | C10 H12 O4 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QASCAP&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* |