Published April 29, 2026
| Version v1.0
Dataset
Open
SUCWIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of SUCWIY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(31.4 MB)
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md5:213776d8b408a81808b8f8265564272a
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-0034-1378564 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.864 |
| E(S2) SA-CASSCF / eV | 4.501 |
| E(T1) SA-CASSCF / eV | 1.991 |
| E(T2) SA-CASSCF / eV | 3.789 |
| f(S1) SA-CASSCF | 9.58e-05 |
| f(S2) SA-CASSCF | 0.009555614 |
| E(S1) SC-NEVPT2 / eV | 4.367 |
| E(S2) SC-NEVPT2 / eV | 4.855 |
| E(T1) SC-NEVPT2 / eV | 2.348 |
| E(T2) SC-NEVPT2 / eV | 4.198 |
| f(S1) SC-NEVPT2 | 0.000108307 |
| f(S2) SC-NEVPT2 | 0.010307517 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SUCWIY |
| SMILES | COC(=O)C1(CC(=N+ (O- )C1C)C1=CC=CS1)C(=O)OC |
| InChI | InChI=1S/C13H15NO5S/c1-8-13(11(15)18-2,12(16)19-3)7-9(14(8)17)10-5-4-6-20-10/h4-6,8H,7H2,1-3H3 |
| Molecular Formula | C13 H15 N1 O5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SUCWIY&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* |