Published April 29, 2026
| Version v1.0
Dataset
Open
HAWWAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of HAWWAD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja00075a012 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.728 |
| E(S2) SA-CASSCF / eV | 5.199 |
| E(T1) SA-CASSCF / eV | 2.831 |
| E(T2) SA-CASSCF / eV | 4.253 |
| f(S1) SA-CASSCF | 0.395682941 |
| f(S2) SA-CASSCF | 0.176811231 |
| E(S1) SC-NEVPT2 / eV | 4.046 |
| E(S2) SC-NEVPT2 / eV | 4.813 |
| E(T1) SC-NEVPT2 / eV | 2.914 |
| E(T2) SC-NEVPT2 / eV | 4.544 |
| f(S1) SC-NEVPT2 | 0.338613595 |
| f(S2) SC-NEVPT2 | 0.163689697 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HAWWAD |
| SMILES | COC(=O)C1=CC2=C(N1)c1c(cc(nc1C(O)(CC(C)=O)C2=O)C(=O)OC)C(=O)OC |
| InChI | InChI=1S/C20H18N2O9/c1-8(23)7-20(28)15-13(9(17(25)29-2)5-12(22-15)19(27)31-4)14-10(16(20)24)6-11(21-14)18(26)30-3/h5-6,21,28H,7H2,1-4H3 |
| Molecular Formula | C20 H18 N2 O9 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HAWWAD&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* |