Published April 29, 2026
| Version v1.0
Dataset
Open
YEHROV
Description
Excited state energies, ORCA output file and optimised ground state geometry of YEHROV. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7NJ02622F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.907 |
| E(S2) SA-CASSCF / eV | 5.763 |
| E(T1) SA-CASSCF / eV | 3.322 |
| E(T2) SA-CASSCF / eV | 3.815 |
| f(S1) SA-CASSCF | 3.148584262 |
| f(S2) SA-CASSCF | 3.33e-06 |
| E(S1) SC-NEVPT2 / eV | 3.641 |
| E(S2) SC-NEVPT2 / eV | 4.54 |
| E(T1) SC-NEVPT2 / eV | 2.976 |
| E(T2) SC-NEVPT2 / eV | 3.491 |
| f(S1) SC-NEVPT2 | 2.336157944 |
| f(S2) SC-NEVPT2 | 2.62e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YEHROV |
| SMILES | Nc1ccc(cc1C#Cc1ccc(cc1)C#Cc1cc(ccc1N)N(=O)=O)N(=O)=O |
| InChI | InChI=1S/C22H14N4O4/c23-21-11-9-19(25(27)28)13-17(21)7-5-15-1-2-16(4-3-15)6-8-18-14-20(26(29)30)10-12-22(18)24/h1-4,9-14H,23-24H2 |
| Molecular Formula | C22 H14 N4 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YEHROV&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* |