Published April 29, 2026
| Version v1.0
Dataset
Open
TOBQUY
Description
Excited state energies, ORCA output file and optimised ground state geometry of TOBQUY. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/10426507.2013.820729 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.311 |
| E(S2) SA-CASSCF / eV | 6.015 |
| E(T1) SA-CASSCF / eV | 3.592 |
| E(T2) SA-CASSCF / eV | 4.236 |
| f(S1) SA-CASSCF | 0.68289446 |
| f(S2) SA-CASSCF | 0.0123954 |
| E(S1) SC-NEVPT2 / eV | 4.186 |
| E(S2) SC-NEVPT2 / eV | 5.652 |
| E(T1) SC-NEVPT2 / eV | 3.411 |
| E(T2) SC-NEVPT2 / eV | 4.277 |
| f(S1) SC-NEVPT2 | 0.538265369 |
| f(S2) SC-NEVPT2 | 0.011645709 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TOBQUY |
| SMILES | COc1ccc(NC(=Se )Nc2ccccc2OC)cc1 |
| InChI | InChI=1S/C15H16N2O2Se/c1-18-12-9-7-11(8-10-12)16-15(20)17-13-5-3-4-6-14(13)19-2/h3-10H,1-2H3,(H2,16,17,20) |
| Molecular Formula | C15 H16 N2 O2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TOBQUY&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* |