Published April 29, 2026
| Version v1.0
Dataset
Open
JACTAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of JACTAJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(80.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4039(03)00716-0 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.271 |
| E(S2) SA-CASSCF / eV | 3.541 |
| E(T1) SA-CASSCF / eV | 1.721 |
| E(T2) SA-CASSCF / eV | 2.267 |
| f(S1) SA-CASSCF | 0.215564055 |
| f(S2) SA-CASSCF | 1.317440187 |
| E(S1) SC-NEVPT2 / eV | 2.14 |
| E(S2) SC-NEVPT2 / eV | 2.914 |
| E(T1) SC-NEVPT2 / eV | 1.691 |
| E(T2) SC-NEVPT2 / eV | 2.113 |
| f(S1) SC-NEVPT2 | 0.191996474 |
| f(S2) SC-NEVPT2 | 0.795941855 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JACTAJ |
| SMILES | N#Cc1ccc(cc1)N1C(=CC=C1C1=CC=C(S1)C(C#N)=C(C#N)C#N)C1=CC=C(S1)C(C#N)=C(C#N)C#N |
| InChI | InChI=1S/C29H10N8S2/c30-11-18-1-3-21(4-2-18)37-24(28-9-7-26(38-28)22(16-35)19(12-31)13-32)5-6-25(37)29-10-8-27(39-29)23(17-36)20(14-33)15-34/h1-10H |
| Molecular Formula | C29 H10 N8 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JACTAJ&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* |