Published April 29, 2026
| Version v1.0
Dataset
Open
LAWSIN
Description
Excited state energies, ORCA output file and optimised ground state geometry of LAWSIN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s10870-011-0055-1 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.626 |
| E(S2) SA-CASSCF / eV | 6.929 |
| E(T1) SA-CASSCF / eV | 4.255 |
| E(T2) SA-CASSCF / eV | 4.662 |
| f(S1) SA-CASSCF | 0.017272719 |
| f(S2) SA-CASSCF | 0.044422426 |
| E(S1) SC-NEVPT2 / eV | 4.344 |
| E(S2) SC-NEVPT2 / eV | 5.352 |
| E(T1) SC-NEVPT2 / eV | 4.062 |
| E(T2) SC-NEVPT2 / eV | 4.385 |
| f(S1) SC-NEVPT2 | 0.016431484 |
| f(S2) SC-NEVPT2 | 0.027849534 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LAWSIN |
| SMILES | O=C1N(CNc2ccccc2)C(=O)c2ccccc12 |
| InChI | InChI=1S/C15H12N2O2/c18-14-12-8-4-5-9-13(12)15(19)17(14)10-16-11-6-2-1-3-7-11/h1-9,16H,10H2 |
| Molecular Formula | C15 H12 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LAWSIN&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* |