Published April 29, 2026
| Version v1.0
Dataset
Open
BUQRAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of BUQRAJ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.cej.2020.125648 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.88 |
| E(S2) SA-CASSCF / eV | 4.352 |
| E(T1) SA-CASSCF / eV | 3.862 |
| E(T2) SA-CASSCF / eV | 4.287 |
| f(S1) SA-CASSCF | 0.000199853 |
| f(S2) SA-CASSCF | 0.000544966 |
| E(S1) SC-NEVPT2 / eV | 3.55 |
| E(S2) SC-NEVPT2 / eV | 4.003 |
| E(T1) SC-NEVPT2 / eV | 3.552 |
| E(T2) SC-NEVPT2 / eV | 3.691 |
| f(S1) SC-NEVPT2 | 0.000182855 |
| f(S2) SC-NEVPT2 | 0.000501248 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BUQRAJ |
| SMILES | CC1(C)c2ccccc2N(c2ccc3c(c2)c2ccccc2S3(=O)=NC(=O)c2ccccc2)c2ccccc12 |
| InChI | InChI=1S/C34H26N2O2S/c1-34(2)27-15-7-9-17-29(27)36(30-18-10-8-16-28(30)34)24-20-21-32-26(22-24)25-14-6-11-19-31(25)39(32,38)35-33(37)23-12-4-3-5-13-23/h3-22H,1-2H3 |
| Molecular Formula | C34 H26 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BUQRAJ&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* |