Published April 29, 2026
| Version v1.0
Dataset
Open
DIGNAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of DIGNAJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(85.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:47e98c513233cb7129268fc5a8d9a9fd
|
85.4 MB | Download |
|
md5:caca0ac3a4b43156b484db4614151c19
|
2.9 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.200601893 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.275 |
| E(S2) SA-CASSCF / eV | 5.801 |
| E(T1) SA-CASSCF / eV | 4.275 |
| E(T2) SA-CASSCF / eV | 4.668 |
| f(S1) SA-CASSCF | 0.020443412 |
| f(S2) SA-CASSCF | 0.021818585 |
| E(S1) SC-NEVPT2 / eV | 3.818 |
| E(S2) SC-NEVPT2 / eV | 4.051 |
| E(T1) SC-NEVPT2 / eV | 3.877 |
| E(T2) SC-NEVPT2 / eV | 4.02 |
| f(S1) SC-NEVPT2 | 0.01479876 |
| f(S2) SC-NEVPT2 | 0.015238375 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DIGNAJ |
| SMILES | CC(C(Nc1ccccc1)c1ccc(cc1)C#N)c1ccccc1S(=O)c1ccc(C)cc1 |
| InChI | InChI=1S/C29H26N2OS/c1-21-12-18-26(19-13-21)33(32)28-11-7-6-10-27(28)22(2)29(31-25-8-4-3-5-9-25)24-16-14-23(20-30)15-17-24/h3-19,22,29,31H,1-2H3 |
| Molecular Formula | C29 H26 N2 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DIGNAJ&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* |