Published April 29, 2026
| Version v1.0
Dataset
Open
NAYTAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of NAYTAJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11178-005-0210-2 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.149 |
| E(S2) SA-CASSCF / eV | 5.488 |
| E(T1) SA-CASSCF / eV | 2.85 |
| E(T2) SA-CASSCF / eV | 4.242 |
| f(S1) SA-CASSCF | 0.075554807 |
| f(S2) SA-CASSCF | 0.108950936 |
| E(S1) SC-NEVPT2 / eV | 4.391 |
| E(S2) SC-NEVPT2 / eV | 5.015 |
| E(T1) SC-NEVPT2 / eV | 2.923 |
| E(T2) SC-NEVPT2 / eV | 4.163 |
| f(S1) SC-NEVPT2 | 0.064429014 |
| f(S2) SC-NEVPT2 | 0.09956231 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NAYTAJ |
| SMILES | CCN1C(=O)C(=Nc2ccccc12)C1=CSC(=N1)N |
| InChI | InChI=1S/C13H12N4OS/c1-2-17-10-6-4-3-5-8(10)15-11(12(17)18)9-7-19-13(14)16-9/h3-7H,2H2,1H3,(H2,14,16) |
| Molecular Formula | C13 H12 N4 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NAYTAJ&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* |