Published April 29, 2026
| Version v1.0
Dataset
Open
NIYBUU
Description
Excited state energies, ORCA output file and optimised ground state geometry of NIYBUU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(91.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3TA15278B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.056 |
| E(S2) SA-CASSCF / eV | 5.107 |
| E(T1) SA-CASSCF / eV | 3.091 |
| E(T2) SA-CASSCF / eV | 3.759 |
| f(S1) SA-CASSCF | 0.000145614 |
| f(S2) SA-CASSCF | 1.738219898 |
| E(S1) SC-NEVPT2 / eV | 3.174 |
| E(S2) SC-NEVPT2 / eV | 3.389 |
| E(T1) SC-NEVPT2 / eV | 2.535 |
| E(T2) SC-NEVPT2 / eV | 3.191 |
| f(S1) SC-NEVPT2 | 0.000121691 |
| f(S2) SC-NEVPT2 | 1.080212413 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NIYBUU |
| SMILES | CCCCCCCCN1c2ccc(cc2C(C)(C)C1=CC1=C(OCC)C(=O)C1=O)C(O)=O |
| InChI | InChI=1S/C26H33NO5/c1-5-7-8-9-10-11-14-27-20-13-12-17(25(30)31)15-19(20)26(3,4)21(27)16-18-22(28)23(29)24(18)32-6-2/h12-13,15-16H,5-11,14H2,1-4H3,(H,30,31) |
| Molecular Formula | C26 H33 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIYBUU&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* |