Published April 29, 2026
| Version v1.0
Dataset
Open
RAXKOT
Description
Excited state energies, ORCA output file and optimised ground state geometry of RAXKOT. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-17-13668 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.216 |
| E(S2) SA-CASSCF / eV | 5.627 |
| E(T1) SA-CASSCF / eV | 3.028 |
| E(T2) SA-CASSCF / eV | 4.366 |
| f(S1) SA-CASSCF | 0.268255074 |
| f(S2) SA-CASSCF | 0.366182099 |
| E(S1) SC-NEVPT2 / eV | 4.333 |
| E(S2) SC-NEVPT2 / eV | 4.342 |
| E(T1) SC-NEVPT2 / eV | 3.16 |
| E(T2) SC-NEVPT2 / eV | 4.389 |
| f(S1) SC-NEVPT2 | 0.223294577 |
| f(S2) SC-NEVPT2 | 0.281978106 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RAXKOT |
| SMILES | Cc1ccc(cc1)N1N=NC(=C1C)C(=O)C1=C(c2ccccc2)C(=C(Nc2ccccc2)S1)C#N |
| InChI | InChI=1S/C28H21N5OS/c1-18-13-15-22(16-14-18)33-19(2)25(31-32-33)26(34)27-24(20-9-5-3-6-10-20)23(17-29)28(35-27)30-21-11-7-4-8-12-21/h3-16,30H,1-2H3 |
| Molecular Formula | C28 H21 N5 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RAXKOT&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* |