Published April 29, 2026
| Version v1.0
Dataset
Open
TAYWAU
Description
Excited state energies, ORCA output file and optimised ground state geometry of TAYWAU. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2017.07.091 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.534 |
| E(S2) SA-CASSCF / eV | 5.075 |
| E(T1) SA-CASSCF / eV | 2.805 |
| E(T2) SA-CASSCF / eV | 3.865 |
| f(S1) SA-CASSCF | 0.595143957 |
| f(S2) SA-CASSCF | 0.00766729 |
| E(S1) SC-NEVPT2 / eV | 3.239 |
| E(S2) SC-NEVPT2 / eV | 4.363 |
| E(T1) SC-NEVPT2 / eV | 2.396 |
| E(T2) SC-NEVPT2 / eV | 3.697 |
| f(S1) SC-NEVPT2 | 0.425193 |
| f(S2) SC-NEVPT2 | 0.006591581 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TAYWAU |
| SMILES | CC1=C2Oc3ccc(cc3N=C2c2ccccc2C1=O)N(=O)=O |
| InChI | InChI=1S/C17H10N2O4/c1-9-16(20)12-5-3-2-4-11(12)15-17(9)23-14-7-6-10(19(21)22)8-13(14)18-15/h2-8H,1H3 |
| Molecular Formula | C17 H10 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TAYWAU&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* |