Published April 29, 2026
| Version v1.0
Dataset
Open
WELHAZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of WELHAZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(113.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:759d76787c3a20d3f5f576ef079531c8
|
113.2 MB | Download |
|
md5:7f1278f075e47139a5a45005a119d5a7
|
3.3 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7CP07274K (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.815 |
| E(S2) SA-CASSCF / eV | 5.345 |
| E(T1) SA-CASSCF / eV | 3.201 |
| E(T2) SA-CASSCF / eV | 3.848 |
| f(S1) SA-CASSCF | 0.020870392 |
| f(S2) SA-CASSCF | 1.058836883 |
| E(S1) SC-NEVPT2 / eV | 3.605 |
| E(S2) SC-NEVPT2 / eV | 3.752 |
| E(T1) SC-NEVPT2 / eV | 2.967 |
| E(T2) SC-NEVPT2 / eV | 3.644 |
| f(S1) SC-NEVPT2 | 0.015624424 |
| f(S2) SC-NEVPT2 | 0.743240803 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WELHAZ |
| SMILES | CCN(CC)c1ccc2C=C(N3C(=NC(=C3c3ccccc3)c3ccccc3)c3ccccc3)C(=O)Oc2c1 |
| InChI | InChI=1S/C34H29N3O2/c1-3-36(4-2)28-21-20-27-22-29(34(38)39-30(27)23-28)37-32(25-16-10-6-11-17-25)31(24-14-8-5-9-15-24)35-33(37)26-18-12-7-13-19-26/h5-23H,3-4H2,1-2H3 |
| Molecular Formula | C34 H29 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WELHAZ&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* |