Published April 29, 2026
| Version v1.0
Dataset
Open
GEYRAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of GEYRAD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270187011028 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.775 |
| E(S2) SA-CASSCF / eV | 5.575 |
| E(T1) SA-CASSCF / eV | 3.309 |
| E(T2) SA-CASSCF / eV | 3.655 |
| f(S1) SA-CASSCF | 0.000181204 |
| f(S2) SA-CASSCF | 0.769721144 |
| E(S1) SC-NEVPT2 / eV | 3.982 |
| E(S2) SC-NEVPT2 / eV | 4.286 |
| E(T1) SC-NEVPT2 / eV | 3.367 |
| E(T2) SC-NEVPT2 / eV | 3.911 |
| f(S1) SC-NEVPT2 | 0.000191109 |
| f(S2) SC-NEVPT2 | 0.59179874 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GEYRAD |
| SMILES | CC(=NNC(N)=S)c1ccccc1O |
| InChI | InChI=1S/C9H11N3OS/c1-6(11-12-9(10)14)7-4-2-3-5-8(7)13/h2-5,13H,1H3,(H3,10,12,14) |
| Molecular Formula | C9 H11 N3 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GEYRAD&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* |