Published April 29, 2026
| Version v1.0
Dataset
Open
UCAXUR
Description
Excited state energies, ORCA output file and optimised ground state geometry of UCAXUR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(63.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4020(00)00688-8 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.006 |
| E(S2) SA-CASSCF / eV | 4.649 |
| E(T1) SA-CASSCF / eV | 3.48 |
| E(T2) SA-CASSCF / eV | 3.639 |
| f(S1) SA-CASSCF | 0.001330389 |
| f(S2) SA-CASSCF | 0.172758323 |
| E(S1) SC-NEVPT2 / eV | 3.981 |
| E(S2) SC-NEVPT2 / eV | 4.763 |
| E(T1) SC-NEVPT2 / eV | 3.678 |
| E(T2) SC-NEVPT2 / eV | 3.732 |
| f(S1) SC-NEVPT2 | 0.001322054 |
| f(S2) SC-NEVPT2 | 0.176988722 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UCAXUR |
| SMILES | COC(=O)C=C(N1C=C(C(=O)OC)C(=C1N1CCOCC1)C(=O)OC)C(=O)OC |
| InChI | InChI=1S/C18H22N2O9/c1-25-13(21)9-12(17(23)27-3)20-10-11(16(22)26-2)14(18(24)28-4)15(20)19-5-7-29-8-6-19/h9-10H,5-8H2,1-4H3 |
| Molecular Formula | C18 H22 N2 O9 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UCAXUR&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* |