Published April 29, 2026
| Version v1.0
Dataset
Open
UTETIX
Description
Excited state energies, ORCA output file and optimised ground state geometry of UTETIX. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1038/nchem.1072 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.297 |
| E(S2) SA-CASSCF / eV | 4.502 |
| E(T1) SA-CASSCF / eV | 4.295 |
| E(T2) SA-CASSCF / eV | 4.496 |
| f(S1) SA-CASSCF | 0.006079927 |
| f(S2) SA-CASSCF | 8.29e-05 |
| E(S1) SC-NEVPT2 / eV | 5.785 |
| E(S2) SC-NEVPT2 / eV | 6.09 |
| E(T1) SC-NEVPT2 / eV | 5.78 |
| E(T2) SC-NEVPT2 / eV | 6.085 |
| f(S1) SC-NEVPT2 | 0.00861788 |
| f(S2) SC-NEVPT2 | 0.000106486 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UTETIX |
| SMILES | O=C(O- )NC1C2CNH+ 3CCC(O2)C13 |
| InChI | InChI=1S/C8H12N2O3/c11-8(12)9-6-5-3-10-2-1-4(13-5)7(6)10/h4-7,9H,1-3H2,(H,11,12) |
| Molecular Formula | C8 H12 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UTETIX&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* |