Published April 29, 2026
| Version v1.0
Dataset
Open
GECXEU
Description
Excited state energies, ORCA output file and optimised ground state geometry of GECXEU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/00397911.2017.1309669 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.473 |
| E(S2) SA-CASSCF / eV | 5.614 |
| E(T1) SA-CASSCF / eV | 2.837 |
| E(T2) SA-CASSCF / eV | 4.398 |
| f(S1) SA-CASSCF | 0.008146715 |
| f(S2) SA-CASSCF | 0.699650862 |
| E(S1) SC-NEVPT2 / eV | 4.171 |
| E(S2) SC-NEVPT2 / eV | 4.785 |
| E(T1) SC-NEVPT2 / eV | 2.91 |
| E(T2) SC-NEVPT2 / eV | 3.979 |
| f(S1) SC-NEVPT2 | 0.00712285 |
| f(S2) SC-NEVPT2 | 0.519792737 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GECXEU |
| SMILES | OCCCNC1=NC(=O)C(S1)=CC1=CNc2ccccc12 |
| InChI | InChI=1S/C15H15N3O2S/c19-7-3-6-16-15-18-14(20)13(21-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,8-9,17,19H,3,6-7H2,(H,16,18,20) |
| Molecular Formula | C15 H15 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GECXEU&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* |