Published April 29, 2026
| Version v1.0
Dataset
Open
IWUSAW
Description
Excited state energies, ORCA output file and optimised ground state geometry of IWUSAW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(98.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.6b00758 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.132 |
| E(S2) SA-CASSCF / eV | 5.791 |
| E(T1) SA-CASSCF / eV | 2.2 |
| E(T2) SA-CASSCF / eV | 4.205 |
| f(S1) SA-CASSCF | 0.001965471 |
| f(S2) SA-CASSCF | 1.079591364 |
| E(S1) SC-NEVPT2 / eV | 3.686 |
| E(S2) SC-NEVPT2 / eV | 5.0 |
| E(T1) SC-NEVPT2 / eV | 2.301 |
| E(T2) SC-NEVPT2 / eV | 4.23 |
| f(S1) SC-NEVPT2 | 0.001914878 |
| f(S2) SC-NEVPT2 | 0.687131975 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IWUSAW |
| SMILES | CCCCC1=N+ (O- )C(CC(C)=O)(OC1=C(c1ccccc1)c1ccccc1)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C29H28N2O5/c1-3-4-15-26-28(27(22-11-7-5-8-12-22)23-13-9-6-10-14-23)36-29(30(26)33,20-21(2)32)24-16-18-25(19-17-24)31(34)35/h5-14,16-19H,3-4,15,20H2,1-2H3 |
| Molecular Formula | C29 H28 N2 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IWUSAW&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* |