Published April 29, 2026
| Version v1.0
Dataset
Open
BEBLEA03
Description
Excited state energies, ORCA output file and optimised ground state geometry of BEBLEA03. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2017.05.054 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.911 |
| E(S2) SA-CASSCF / eV | 5.015 |
| E(T1) SA-CASSCF / eV | 3.199 |
| E(T2) SA-CASSCF / eV | 3.782 |
| f(S1) SA-CASSCF | 0.000502837 |
| f(S2) SA-CASSCF | 1.10169538 |
| E(S1) SC-NEVPT2 / eV | 3.712 |
| E(S2) SC-NEVPT2 / eV | 3.903 |
| E(T1) SC-NEVPT2 / eV | 2.724 |
| E(T2) SC-NEVPT2 / eV | 3.831 |
| f(S1) SC-NEVPT2 | 0.000501801 |
| f(S2) SC-NEVPT2 | 0.815326714 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BEBLEA03 |
| SMILES | CCNC(=S)NN=Cc1c(O)ccc2ccccc12 |
| InChI | InChI=1S/C14H15N3OS/c1-2-15-14(19)17-16-9-12-11-6-4-3-5-10(11)7-8-13(12)18/h3-9,18H,2H2,1H3,(H2,15,17,19) |
| Molecular Formula | C14 H15 N3 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BEBLEA03&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* |