Published April 29, 2026
| Version v1.0
Dataset
Open
QUPYOQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of QUPYOQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c0cc00454e (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.127 |
| E(S2) SA-CASSCF / eV | 5.348 |
| E(T1) SA-CASSCF / eV | 3.142 |
| E(T2) SA-CASSCF / eV | 3.148 |
| f(S1) SA-CASSCF | 0.151606814 |
| f(S2) SA-CASSCF | 0.22775563 |
| E(S1) SC-NEVPT2 / eV | 3.275 |
| E(S2) SC-NEVPT2 / eV | 3.317 |
| E(T1) SC-NEVPT2 / eV | 2.122 |
| E(T2) SC-NEVPT2 / eV | 2.188 |
| f(S1) SC-NEVPT2 | 0.096842622 |
| f(S2) SC-NEVPT2 | 0.141269564 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QUPYOQ |
| SMILES | c1ccc(cc1)c1nc(nc(n1)c1cccc(c1)c1c2ccccc2cc2ccccc12)c1cccc(c1)c1c2ccccc2cc2ccccc12 |
| InChI | InChI=1S/C49H31N3/c1-2-14-32(15-3-1)47-50-48(39-22-12-20-37(30-39)45-41-24-8-4-16-33(41)28-34-17-5-9-25-42(34)45)52-49(51-47)40-23-13-21-38(31-40)46-43-26-10-6-18-35(43)29-36-19-7-11-27-44(36)46/h1-31H |
| Molecular Formula | C49 H31 N3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QUPYOQ&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* |