Published April 29, 2026
| Version v1.0
Dataset
Open
DAQQEU
Description
Excited state energies, ORCA output file and optimised ground state geometry of DAQQEU. Full dataset available here: BenchmarkSet1500.csv.
Files
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(105.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7TA02133J (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.361 |
| E(S2) SA-CASSCF / eV | 3.971 |
| E(T1) SA-CASSCF / eV | 1.265 |
| E(T2) SA-CASSCF / eV | 3.25 |
| f(S1) SA-CASSCF | 0.501585767 |
| f(S2) SA-CASSCF | 0.516392295 |
| E(S1) SC-NEVPT2 / eV | 2.461 |
| E(S2) SC-NEVPT2 / eV | 2.789 |
| E(T1) SC-NEVPT2 / eV | 1.26 |
| E(T2) SC-NEVPT2 / eV | 3.056 |
| f(S1) SC-NEVPT2 | 0.367182657 |
| f(S2) SC-NEVPT2 | 0.362642808 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DAQQEU |
| SMILES | CN1c2ccccc2C=C1C1=C2C=CC=CC2=C(N1)N=C1N=C(C2=Cc3ccccc3N2C)c2ccccc12 |
| InChI | InChI=1S/C34H25N5/c1-38-27-17-9-3-11-21(27)19-29(38)31-23-13-5-7-15-25(23)33(35-31)37-34-26-16-8-6-14-24(26)32(36-34)30-20-22-12-4-10-18-28(22)39(30)2/h3-20,35H,1-2H3 |
| Molecular Formula | C34 H25 N5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DAQQEU&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* |