Published April 29, 2026
| Version v1.0
Dataset
Open
BEBLAW
Description
Excited state energies, ORCA output file and optimised ground state geometry of BEBLAW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270103021401 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.93 |
| E(S2) SA-CASSCF / eV | 5.048 |
| E(T1) SA-CASSCF / eV | 3.258 |
| E(T2) SA-CASSCF / eV | 3.801 |
| f(S1) SA-CASSCF | 0.000413466 |
| f(S2) SA-CASSCF | 1.11792107 |
| E(S1) SC-NEVPT2 / eV | 3.686 |
| E(S2) SC-NEVPT2 / eV | 3.923 |
| E(T1) SC-NEVPT2 / eV | 2.745 |
| E(T2) SC-NEVPT2 / eV | 3.85 |
| f(S1) SC-NEVPT2 | 0.000412694 |
| f(S2) SC-NEVPT2 | 0.816186605 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BEBLAW |
| SMILES | CNC(=S)NN=Cc1c(O)ccc2ccccc12 |
| InChI | InChI=1S/C13H13N3OS/c1-14-13(18)16-15-8-11-10-5-3-2-4-9(10)6-7-12(11)17/h2-8,17H,1H3,(H2,14,16,18) |
| Molecular Formula | C13 H13 N3 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BEBLAW&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* |