Published April 29, 2026
| Version v1.0
Dataset
Open
CUNWEN
Description
Excited state energies, ORCA output file and optimised ground state geometry of CUNWEN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(34.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270185004759 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.511 |
| E(S2) SA-CASSCF / eV | 5.808 |
| E(T1) SA-CASSCF / eV | 3.041 |
| E(T2) SA-CASSCF / eV | 3.768 |
| f(S1) SA-CASSCF | 0.023922306 |
| f(S2) SA-CASSCF | 0.215050763 |
| E(S1) SC-NEVPT2 / eV | 4.639 |
| E(S2) SC-NEVPT2 / eV | 5.076 |
| E(T1) SC-NEVPT2 / eV | 3.14 |
| E(T2) SC-NEVPT2 / eV | 4.262 |
| f(S1) SC-NEVPT2 | 0.024603515 |
| f(S2) SC-NEVPT2 | 0.187948645 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CUNWEN |
| SMILES | CC1(C)OC(=O)C(=NNc2ccc(cc2N(=O)=O)N(=O)=O)C(=O)O1 |
| InChI | InChI=1S/C12H10N4O8/c1-12(2)23-10(17)9(11(18)24-12)14-13-7-4-3-6(15(19)20)5-8(7)16(21)22/h3-5,13H,1-2H3 |
| Molecular Formula | C12 H10 N4 O8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CUNWEN&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* |