Published April 29, 2026
| Version v1.0
Dataset
Open
ULUTEB
Description
Excited state energies, ORCA output file and optimised ground state geometry of ULUTEB. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c0cc03079a (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.067 |
| E(S2) SA-CASSCF / eV | 5.317 |
| E(T1) SA-CASSCF / eV | 2.926 |
| E(T2) SA-CASSCF / eV | 3.004 |
| f(S1) SA-CASSCF | 0.001097709 |
| f(S2) SA-CASSCF | 0.048462466 |
| E(S1) SC-NEVPT2 / eV | 3.362 |
| E(S2) SC-NEVPT2 / eV | 3.944 |
| E(T1) SC-NEVPT2 / eV | 3.057 |
| E(T2) SC-NEVPT2 / eV | 3.28 |
| f(S1) SC-NEVPT2 | 0.001203499 |
| f(S2) SC-NEVPT2 | 0.035947509 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ULUTEB |
| SMILES | CCN(CC)C(=Se )NC(=O)c1ccc2ccccc2c1 |
| InChI | InChI=1S/C16H18N2OSe/c1-3-18(4-2)16(20)17-15(19)14-10-9-12-7-5-6-8-13(12)11-14/h5-11H,3-4H2,1-2H3,(H,17,19,20) |
| Molecular Formula | C16 H18 N2 O1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ULUTEB&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* |