Published April 29, 2026
| Version v1.0
Dataset
Open
GUNZEV
Description
Excited state energies, ORCA output file and optimised ground state geometry of GUNZEV. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.200902099 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.79 |
| E(S2) SA-CASSCF / eV | 5.177 |
| E(T1) SA-CASSCF / eV | 3.494 |
| E(T2) SA-CASSCF / eV | 4.35 |
| f(S1) SA-CASSCF | 2.71e-05 |
| f(S2) SA-CASSCF | 0.185518466 |
| E(S1) SC-NEVPT2 / eV | 4.088 |
| E(S2) SC-NEVPT2 / eV | 4.169 |
| E(T1) SC-NEVPT2 / eV | 3.19 |
| E(T2) SC-NEVPT2 / eV | 3.772 |
| f(S1) SC-NEVPT2 | 2.32e-05 |
| f(S2) SC-NEVPT2 | 0.149395053 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GUNZEV |
| SMILES | CC(C)(C)c1ccc(cc1)C1=NN=C(O1)c1ccc(cc1)C#CC#CC#Cc1ccc(cc1)N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C42H31N3O/c1-42(2,3)36-28-26-35(27-29-36)41-44-43-40(46-41)34-24-20-32(21-25-34)14-8-4-5-9-15-33-22-30-39(31-23-33)45(37-16-10-6-11-17-37)38-18-12-7-13-19-38/h6-7,10-13,16-31H,1-3H3 |
| Molecular Formula | C42 H31 N3 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GUNZEV&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* |