Published April 29, 2026
| Version v1.0
Dataset
Open
XUQBUH
Description
Excited state energies, ORCA output file and optimised ground state geometry of XUQBUH. Full dataset available here: BenchmarkSet1500.csv.
Files
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(74.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejic.200901113 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.953 |
| E(S2) SA-CASSCF / eV | 6.449 |
| E(T1) SA-CASSCF / eV | 2.808 |
| E(T2) SA-CASSCF / eV | 3.197 |
| f(S1) SA-CASSCF | 2.06e-06 |
| f(S2) SA-CASSCF | 0.639546222 |
| E(S1) SC-NEVPT2 / eV | 3.118 |
| E(S2) SC-NEVPT2 / eV | 4.607 |
| E(T1) SC-NEVPT2 / eV | 2.994 |
| E(T2) SC-NEVPT2 / eV | 3.518 |
| f(S1) SC-NEVPT2 | 2.18e-06 |
| f(S2) SC-NEVPT2 | 0.456896247 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XUQBUH |
| SMILES | Cc1cc(C)c(N2C(=O)C(C)(C)C(=O)N(C2=S)c2c(C)cc(C)cc2C)c(C)c1 |
| InChI | InChI=1S/C24H28N2O2S/c1-13-9-15(3)19(16(4)10-13)25-21(27)24(7,8)22(28)26(23(25)29)20-17(5)11-14(2)12-18(20)6/h9-12H,1-8H3 |
| Molecular Formula | C24 H28 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XUQBUH&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* |