Published April 29, 2026
| Version v1.0
Dataset
Open
TUXMUU
Description
Excited state energies, ORCA output file and optimised ground state geometry of TUXMUU. Full dataset available here: BenchmarkSet1500.csv.
Files
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(26.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b211458p (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.031 |
| E(S2) SA-CASSCF / eV | 5.327 |
| E(T1) SA-CASSCF / eV | 3.075 |
| E(T2) SA-CASSCF / eV | 4.278 |
| f(S1) SA-CASSCF | 0.188064379 |
| f(S2) SA-CASSCF | 0.566264336 |
| E(S1) SC-NEVPT2 / eV | 3.416 |
| E(S2) SC-NEVPT2 / eV | 3.482 |
| E(T1) SC-NEVPT2 / eV | 2.686 |
| E(T2) SC-NEVPT2 / eV | 3.643 |
| f(S1) SC-NEVPT2 | 0.127699146 |
| f(S2) SC-NEVPT2 | 0.370149512 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TUXMUU |
| SMILES | Cc1ccc(NN=C2Sc3ccccc3C2=O)cc1 |
| InChI | InChI=1S/C15H12N2OS/c1-10-6-8-11(9-7-10)16-17-15-14(18)12-4-2-3-5-13(12)19-15/h2-9,16H,1H3 |
| Molecular Formula | C15 H12 N2 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TUXMUU&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* |