Published April 29, 2026
| Version v1.0
Dataset
Open
XAJPIK
Description
Excited state energies, ORCA output file and optimised ground state geometry of XAJPIK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.ejmech.2016.01.010 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.768 |
| E(S2) SA-CASSCF / eV | 6.517 |
| E(T1) SA-CASSCF / eV | 3.34 |
| E(T2) SA-CASSCF / eV | 4.383 |
| f(S1) SA-CASSCF | 0.001531171 |
| f(S2) SA-CASSCF | 0.233052732 |
| E(S1) SC-NEVPT2 / eV | 5.614 |
| E(S2) SC-NEVPT2 / eV | 5.739 |
| E(T1) SC-NEVPT2 / eV | 3.398 |
| E(T2) SC-NEVPT2 / eV | 4.097 |
| f(S1) SC-NEVPT2 | 0.001490198 |
| f(S2) SC-NEVPT2 | 0.205221501 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XAJPIK |
| SMILES | Clc1ccc(cc1)C1=CSC(=N1)NN1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C17H10ClN3O2S/c18-11-7-5-10(6-8-11)14-9-24-17(19-14)20-21-15(22)12-3-1-2-4-13(12)16(21)23/h1-9H,(H,19,20) |
| Molecular Formula | C17 H10 Cl1 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XAJPIK&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* |