Published April 29, 2026
| Version v1.0
Dataset
Open
SIBBAH
Description
Excited state energies, ORCA output file and optimised ground state geometry of SIBBAH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807004771 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.102 |
| E(S2) SA-CASSCF / eV | 5.315 |
| E(T1) SA-CASSCF / eV | 3.353 |
| E(T2) SA-CASSCF / eV | 3.416 |
| f(S1) SA-CASSCF | 1.605242704 |
| f(S2) SA-CASSCF | 0.152245457 |
| E(S1) SC-NEVPT2 / eV | 3.595 |
| E(S2) SC-NEVPT2 / eV | 4.227 |
| E(T1) SC-NEVPT2 / eV | 2.935 |
| E(T2) SC-NEVPT2 / eV | 2.993 |
| f(S1) SC-NEVPT2 | 1.131111442 |
| f(S2) SC-NEVPT2 | 0.121073404 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SIBBAH |
| SMILES | CCN(CC)c1ccc2C=C(C(=O)Oc2c1)C(=O)C=Cc1ccc2cc(OC)ccc2c1 |
| InChI | InChI=1S/C27H25NO4/c1-4-28(5-2)22-11-9-21-16-24(27(30)32-26(21)17-22)25(29)13-7-18-6-8-20-15-23(31-3)12-10-19(20)14-18/h6-17H,4-5H2,1-3H3 |
| Molecular Formula | C27 H25 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SIBBAH&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* |