Published April 29, 2026
| Version v1.0
Dataset
Open
BAQBUS
Description
Excited state energies, ORCA output file and optimised ground state geometry of BAQBUS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201101199 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.062 |
| E(S2) SA-CASSCF / eV | 6.171 |
| E(T1) SA-CASSCF / eV | 3.936 |
| E(T2) SA-CASSCF / eV | 4.469 |
| f(S1) SA-CASSCF | 0.075261343 |
| f(S2) SA-CASSCF | 0.038718321 |
| E(S1) SC-NEVPT2 / eV | 3.022 |
| E(S2) SC-NEVPT2 / eV | 4.283 |
| E(T1) SC-NEVPT2 / eV | 3.015 |
| E(T2) SC-NEVPT2 / eV | 4.101 |
| f(S1) SC-NEVPT2 | 0.055980062 |
| f(S2) SC-NEVPT2 | 0.026874616 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BAQBUS |
| SMILES | CCOC(=O)C(C(c1ccccc1)C- 1C(=O)OC(C)(C)OC1=O)N1C=N+ (Cc2ccccc2)c2ccccc12 |
| InChI | InChI=1S/C31H30N2O6/c1-4-37-30(36)27(25(22-15-9-6-10-16-22)26-28(34)38-31(2,3)39-29(26)35)33-20-32(19-21-13-7-5-8-14-21)23-17-11-12-18-24(23)33/h5-18,20,25,27H,4,19H2,1-3H3 |
| Molecular Formula | C31 H30 N2 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BAQBUS&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* |