Published April 29, 2026
| Version v1.0
Dataset
Open
GERQUS
Description
Excited state energies, ORCA output file and optimised ground state geometry of GERQUS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7NJ02877F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.588 |
| E(S2) SA-CASSCF / eV | 5.883 |
| E(T1) SA-CASSCF / eV | 3.06 |
| E(T2) SA-CASSCF / eV | 4.247 |
| f(S1) SA-CASSCF | 0.639972301 |
| f(S2) SA-CASSCF | 0.1005928 |
| E(S1) SC-NEVPT2 / eV | 3.724 |
| E(S2) SC-NEVPT2 / eV | 4.899 |
| E(T1) SC-NEVPT2 / eV | 2.909 |
| E(T2) SC-NEVPT2 / eV | 4.059 |
| f(S1) SC-NEVPT2 | 0.426560284 |
| f(S2) SC-NEVPT2 | 0.083766244 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GERQUS |
| SMILES | CCNC(=S)NN=C(C)C1=Cc2ccccc2OC1=O |
| InChI | InChI=1S/C14H15N3O2S/c1-3-15-14(20)17-16-9(2)11-8-10-6-4-5-7-12(10)19-13(11)18/h4-8H,3H2,1-2H3,(H2,15,17,20) |
| Molecular Formula | C14 H15 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GERQUS&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* |