Published April 29, 2026
| Version v1.0
Dataset
Open
SEFTII
Description
Excited state energies, ORCA output file and optimised ground state geometry of SEFTII. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c2cc36237f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.947 |
| E(S2) SA-CASSCF / eV | 4.594 |
| E(T1) SA-CASSCF / eV | 3.929 |
| E(T2) SA-CASSCF / eV | 4.321 |
| f(S1) SA-CASSCF | 0.00501705 |
| f(S2) SA-CASSCF | 1.84e-05 |
| E(S1) SC-NEVPT2 / eV | 3.141 |
| E(S2) SC-NEVPT2 / eV | 3.721 |
| E(T1) SC-NEVPT2 / eV | 3.127 |
| E(T2) SC-NEVPT2 / eV | 3.558 |
| f(S1) SC-NEVPT2 | 0.003992404 |
| f(S2) SC-NEVPT2 | 1.49e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SEFTII |
| SMILES | O1c2ccccc2N(c2ccc(cc2)c2nc(nc(n2)c2ccccc2)c2ccccc2)c2ccccc12 |
| InChI | InChI=1S/C33H22N4O/c1-3-11-23(12-4-1)31-34-32(24-13-5-2-6-14-24)36-33(35-31)25-19-21-26(22-20-25)37-27-15-7-9-17-29(27)38-30-18-10-8-16-28(30)37/h1-22H |
| Molecular Formula | C33 H22 N4 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SEFTII&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* |