Published April 29, 2026
| Version v1.0
Dataset
Open
HAYSEG
Description
Excited state energies, ORCA output file and optimised ground state geometry of HAYSEG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S160053680503549X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.137 |
| E(S2) SA-CASSCF / eV | 5.971 |
| E(T1) SA-CASSCF / eV | 2.982 |
| E(T2) SA-CASSCF / eV | 3.248 |
| f(S1) SA-CASSCF | 8.69e-06 |
| f(S2) SA-CASSCF | 0.635913157 |
| E(S1) SC-NEVPT2 / eV | 3.242 |
| E(S2) SC-NEVPT2 / eV | 4.72 |
| E(T1) SC-NEVPT2 / eV | 3.13 |
| E(T2) SC-NEVPT2 / eV | 3.421 |
| f(S1) SC-NEVPT2 | 8.98e-06 |
| f(S2) SC-NEVPT2 | 0.502615943 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HAYSEG |
| SMILES | COC(=O)NC(=S)Nc1nc(C)cc(C)n1 |
| InChI | InChI=1S/C9H12N4O2S/c1-5-4-6(2)11-7(10-5)12-8(16)13-9(14)15-3/h4H,1-3H3,(H2,10,11,12,13,14,16) |
| Molecular Formula | C9 H12 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HAYSEG&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* |