Published April 29, 2026
| Version v1.0
Dataset
Open
MURXEE
Description
Excited state energies, ORCA output file and optimised ground state geometry of MURXEE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.201504749 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.285 |
| E(S2) SA-CASSCF / eV | 6.081 |
| E(T1) SA-CASSCF / eV | 3.302 |
| E(T2) SA-CASSCF / eV | 4.353 |
| f(S1) SA-CASSCF | 0.024118797 |
| f(S2) SA-CASSCF | 0.962659962 |
| E(S1) SC-NEVPT2 / eV | 4.239 |
| E(S2) SC-NEVPT2 / eV | 4.749 |
| E(T1) SC-NEVPT2 / eV | 2.967 |
| E(T2) SC-NEVPT2 / eV | 4.481 |
| f(S1) SC-NEVPT2 | 0.021674839 |
| f(S2) SC-NEVPT2 | 0.671071864 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MURXEE |
| SMILES | NC(=S)NN=CC=C1C(CCc2ccccc12)C(C=C)c1ccccc1 |
| InChI | InChI=1S/C22H23N3S/c1-2-18(16-8-4-3-5-9-16)20-13-12-17-10-6-7-11-19(17)21(20)14-15-24-25-22(23)26/h2-11,14-15,18,20H,1,12-13H2,(H3,23,25,26) |
| Molecular Formula | C22 H23 N3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MURXEE&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* |