Published April 29, 2026
| Version v1.0
Dataset
Open
TUGYAV
Description
Excited state energies, ORCA output file and optimised ground state geometry of TUGYAV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/p19960002669 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.458 |
| E(S2) SA-CASSCF / eV | 5.992 |
| E(T1) SA-CASSCF / eV | 2.269 |
| E(T2) SA-CASSCF / eV | 3.979 |
| f(S1) SA-CASSCF | 3.94e-05 |
| f(S2) SA-CASSCF | 0.635994526 |
| E(S1) SC-NEVPT2 / eV | 3.0 |
| E(S2) SC-NEVPT2 / eV | 4.171 |
| E(T1) SC-NEVPT2 / eV | 2.14 |
| E(T2) SC-NEVPT2 / eV | 3.088 |
| f(S1) SC-NEVPT2 | 3.42e-05 |
| f(S2) SC-NEVPT2 | 0.442732961 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TUGYAV |
| SMILES | CN1Cc2ccc3ccccc3c2c2c(CN(C)C(=O)N=NC1=O)ccc1ccccc21 |
| InChI | InChI=1S/C26H22N4O2/c1-29-15-19-13-11-17-7-3-5-9-21(17)23(19)24-20(14-12-18-8-4-6-10-22(18)24)16-30(2)26(32)28-27-25(29)31/h3-14H,15-16H2,1-2H3 |
| Molecular Formula | C26 H22 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TUGYAV&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* |