Published April 29, 2026
| Version v1.0
Dataset
Open
IQEWEG
Description
Excited state energies, ORCA output file and optimised ground state geometry of IQEWEG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja037614z (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.096 |
| E(S2) SA-CASSCF / eV | 6.502 |
| E(T1) SA-CASSCF / eV | 3.705 |
| E(T2) SA-CASSCF / eV | 3.79 |
| f(S1) SA-CASSCF | 0.423339702 |
| f(S2) SA-CASSCF | 1.29527876 |
| E(S1) SC-NEVPT2 / eV | 4.049 |
| E(S2) SC-NEVPT2 / eV | 5.309 |
| E(T1) SC-NEVPT2 / eV | 3.572 |
| E(T2) SC-NEVPT2 / eV | 3.698 |
| f(S1) SC-NEVPT2 | 0.368707031 |
| f(S2) SC-NEVPT2 | 0.806744736 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IQEWEG |
| SMILES | COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(c(OCC(O)=O)n3)N(=O)=O)c(OCC(O)=O)n2)c(OCC(O)=O)n1 |
| InChI | InChI=1S/C25H20N6O15/c1-43-25(40)15-5-4-14(23(30-15)45-9-18(34)35)27-20(38)11-2-3-13(22(28-11)44-8-17(32)33)26-21(39)12-6-7-16(31(41)42)24(29-12)46-10-19(36)37/h2-7H,8-10H2,1H3,(H,26,39)(H,27,38)(H,32,33)(H,34,35)(H,36,37) |
| Molecular Formula | C25 H20 N6 O15 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IQEWEG&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* |