Published April 29, 2026
| Version v1.0
Dataset
Open
ERAWUP
Description
Excited state energies, ORCA output file and optimised ground state geometry of ERAWUP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ic0348648 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.804 |
| E(S2) SA-CASSCF / eV | 5.143 |
| E(T1) SA-CASSCF / eV | 3.516 |
| E(T2) SA-CASSCF / eV | 3.646 |
| f(S1) SA-CASSCF | 0.061173503 |
| f(S2) SA-CASSCF | 0.822777299 |
| E(S1) SC-NEVPT2 / eV | 3.749 |
| E(S2) SC-NEVPT2 / eV | 3.94 |
| E(T1) SC-NEVPT2 / eV | 3.055 |
| E(T2) SC-NEVPT2 / eV | 3.229 |
| f(S1) SC-NEVPT2 | 0.047731247 |
| f(S2) SC-NEVPT2 | 0.6302504 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ERAWUP |
| SMILES | C1Cc2ccc(CCc3ccc1cc3N=Cc1ccccn1)cc2N=Cc1ccccn1 |
| InChI | InChI=1S/C28H24N4/c1-3-15-29-25(5-1)19-31-27-17-21-7-11-23(27)13-9-22-8-12-24(14-10-21)28(18-22)32-20-26-6-2-4-16-30-26/h1-8,11-12,15-20H,9-10,13-14H2 |
| Molecular Formula | C28 H24 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ERAWUP&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* |