Published April 29, 2026
| Version v1.0
Dataset
Open
LAKXOM
Description
Excited state energies, ORCA output file and optimised ground state geometry of LAKXOM. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s10870-010-9765-z (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.252 |
| E(S2) SA-CASSCF / eV | 5.932 |
| E(T1) SA-CASSCF / eV | 3.837 |
| E(T2) SA-CASSCF / eV | 4.583 |
| f(S1) SA-CASSCF | 0.019601849 |
| f(S2) SA-CASSCF | 0.519656821 |
| E(S1) SC-NEVPT2 / eV | 4.163 |
| E(S2) SC-NEVPT2 / eV | 4.212 |
| E(T1) SC-NEVPT2 / eV | 3.241 |
| E(T2) SC-NEVPT2 / eV | 3.907 |
| f(S1) SC-NEVPT2 | 0.015535843 |
| f(S2) SC-NEVPT2 | 0.368994284 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LAKXOM |
| SMILES | O=C(NN=Cc1ccc2ccccc2n1)Nc1ccccc1 |
| InChI | InChI=1S/C17H14N4O/c22-17(20-14-7-2-1-3-8-14)21-18-12-15-11-10-13-6-4-5-9-16(13)19-15/h1-12H,(H2,20,21,22) |
| Molecular Formula | C17 H14 N4 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LAKXOM&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* |