Published April 29, 2026
| Version v1.0
Dataset
Open
XAWRIZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of XAWRIZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(131.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7CE00997F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.712 |
| E(S2) SA-CASSCF / eV | 3.926 |
| E(T1) SA-CASSCF / eV | 1.679 |
| E(T2) SA-CASSCF / eV | 3.328 |
| f(S1) SA-CASSCF | 1.354657933 |
| f(S2) SA-CASSCF | 0.001710004 |
| E(S1) SC-NEVPT2 / eV | 2.047 |
| E(S2) SC-NEVPT2 / eV | 3.7 |
| E(T1) SC-NEVPT2 / eV | 1.639 |
| E(T2) SC-NEVPT2 / eV | 3.257 |
| f(S1) SC-NEVPT2 | 0.74692743 |
| f(S2) SC-NEVPT2 | 0.001611468 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XAWRIZ |
| SMILES | Cc1cc(C)c(c(C)c1)C(C1=C(C)C=C(N1)C=Cc1ccc(cc1)C#N)=C1N=C(C=Cc2ccc(cc2)C#N)C=C1C |
| InChI | InChI=1S/C38H32N4/c1-24-18-25(2)35(26(3)19-24)36(37-27(4)20-33(41-37)16-14-29-6-10-31(22-39)11-7-29)38-28(5)21-34(42-38)17-15-30-8-12-32(23-40)13-9-30/h6-21,41H,1-5H3 |
| Molecular Formula | C38 H32 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XAWRIZ&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* |