Published April 29, 2026
| Version v1.0
Dataset
Open
GITLUR
Description
Excited state energies, ORCA output file and optimised ground state geometry of GITLUR. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536808001189 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.247 |
| E(S2) SA-CASSCF / eV | 6.474 |
| E(T1) SA-CASSCF / eV | 4.173 |
| E(T2) SA-CASSCF / eV | 4.254 |
| f(S1) SA-CASSCF | 0.053374298 |
| f(S2) SA-CASSCF | 0.78491144 |
| E(S1) SC-NEVPT2 / eV | 4.352 |
| E(S2) SC-NEVPT2 / eV | 5.149 |
| E(T1) SC-NEVPT2 / eV | 3.879 |
| E(T2) SC-NEVPT2 / eV | 4.144 |
| f(S1) SC-NEVPT2 | 0.037189453 |
| f(S2) SC-NEVPT2 | 0.624308323 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GITLUR |
| SMILES | NN1C(=S)NN=C1CN1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C11H9N5O2S/c12-16-8(13-14-11(16)19)5-15-9(17)6-3-1-2-4-7(6)10(15)18/h1-4H,5,12H2,(H,14,19) |
| Molecular Formula | C11 H9 N5 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GITLUR&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* |