Published April 29, 2026
| Version v1.0
Dataset
Open
ZUQYAN
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZUQYAN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.5 MB)
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md5:1419969024809975860777275d875967
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Additional details
Related works
- Is supplement to
- Journal article: 10.1071/CH14534 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.009 |
| E(S2) SA-CASSCF / eV | 5.796 |
| E(T1) SA-CASSCF / eV | 3.831 |
| E(T2) SA-CASSCF / eV | 4.524 |
| f(S1) SA-CASSCF | 0.002003798 |
| f(S2) SA-CASSCF | 0.638907976 |
| E(S1) SC-NEVPT2 / eV | 3.636 |
| E(S2) SC-NEVPT2 / eV | 4.058 |
| E(T1) SC-NEVPT2 / eV | 3.552 |
| E(T2) SC-NEVPT2 / eV | 3.583 |
| f(S1) SC-NEVPT2 | 0.001817002 |
| f(S2) SC-NEVPT2 | 0.447307602 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZUQYAN |
| SMILES | OB1N(N=Cc2c(F)cccc12)C(=S)Nc1ccccc1 |
| InChI | InChI=1S/C14H11BFN3OS/c16-13-8-4-7-12-11(13)9-17-19(15(12)20)14(21)18-10-5-2-1-3-6-10/h1-9,20H,(H,18,21) |
| Molecular Formula | C14 H11 B1 F1 N3 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZUQYAN&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* |