Published April 29, 2026
| Version v1.0
Dataset
Open
ATUSAL
Description
Excited state energies, ORCA output file and optimised ground state geometry of ATUSAL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(105.5 MB)
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md5:17e45938c2f72b71c1a5e90c88fef34c
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.dyepig.2015.10.040 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.667 |
| E(S2) SA-CASSCF / eV | 5.492 |
| E(T1) SA-CASSCF / eV | 3.61 |
| E(T2) SA-CASSCF / eV | 3.723 |
| f(S1) SA-CASSCF | 0.020191359 |
| f(S2) SA-CASSCF | 1.222541332 |
| E(S1) SC-NEVPT2 / eV | 3.117 |
| E(S2) SC-NEVPT2 / eV | 4.972 |
| E(T1) SC-NEVPT2 / eV | 3.031 |
| E(T2) SC-NEVPT2 / eV | 4.151 |
| f(S1) SC-NEVPT2 | 0.021510751 |
| f(S2) SC-NEVPT2 | 0.693782231 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ATUSAL |
| SMILES | O=N(=O)c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1 |
| InChI | InChI=1S/C33H23N5O2/c39-38(40)29-18-16-28(17-19-29)37(26-8-2-1-3-9-26)27-14-12-24(13-15-27)25-22-32(30-10-4-6-20-34-30)36-33(23-25)31-11-5-7-21-35-31/h1-23H |
| Molecular Formula | C33 H23 N5 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ATUSAL&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* |