Published April 29, 2026
| Version v1.0
Dataset
Open
CYSTEA
Description
Excited state energies, ORCA output file and optimised ground state geometry of CYSTEA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(8.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.41.2305 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.032 |
| E(S2) SA-CASSCF / eV | 7.874 |
| E(T1) SA-CASSCF / eV | 5.548 |
| E(T2) SA-CASSCF / eV | 7.418 |
| f(S1) SA-CASSCF | 0.002885589 |
| f(S2) SA-CASSCF | 0.037919324 |
| E(S1) SC-NEVPT2 / eV | 5.461 |
| E(S2) SC-NEVPT2 / eV | 7.899 |
| E(T1) SC-NEVPT2 / eV | 5.193 |
| E(T2) SC-NEVPT2 / eV | 7.572 |
| f(S1) SC-NEVPT2 | 0.002612287 |
| f(S2) SC-NEVPT2 | 0.0380371 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CYSTEA |
| SMILES | NH3+ C(CS(=O)(=O)O- )C(O)=O |
| InChI | InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9) |
| Molecular Formula | C3 H7 N1 O5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CYSTEA&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* |