Published April 29, 2026
| Version v1.0
Dataset
Open
XAJPOQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of XAJPOQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(36.7 MB)
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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 | 5.378 |
| E(S2) SA-CASSCF / eV | 5.721 |
| E(T1) SA-CASSCF / eV | 3.41 |
| E(T2) SA-CASSCF / eV | 4.674 |
| f(S1) SA-CASSCF | 0.002155673 |
| f(S2) SA-CASSCF | 0.005728715 |
| E(S1) SC-NEVPT2 / eV | 3.761 |
| E(S2) SC-NEVPT2 / eV | 5.429 |
| E(T1) SC-NEVPT2 / eV | 3.405 |
| E(T2) SC-NEVPT2 / eV | 3.748 |
| f(S1) SC-NEVPT2 | 0.001507567 |
| f(S2) SC-NEVPT2 | 0.005436259 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XAJPOQ |
| SMILES | Brc1ccc(cc1)C1=CSC(=N1)NN1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C17H10BrN3O2S/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 Br1 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XAJPOQ&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* |