Published April 29, 2026
| Version v1.0
Dataset
Open
HOJCIU
Description
Excited state energies, ORCA output file and optimised ground state geometry of HOJCIU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(54.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536814018984 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.325 |
| E(S2) SA-CASSCF / eV | 5.969 |
| E(T1) SA-CASSCF / eV | 3.063 |
| E(T2) SA-CASSCF / eV | 4.426 |
| f(S1) SA-CASSCF | 0.773904403 |
| f(S2) SA-CASSCF | 0.112169207 |
| E(S1) SC-NEVPT2 / eV | 3.12 |
| E(S2) SC-NEVPT2 / eV | 4.018 |
| E(T1) SC-NEVPT2 / eV | 2.817 |
| E(T2) SC-NEVPT2 / eV | 4.042 |
| f(S1) SC-NEVPT2 | 0.453437415 |
| f(S2) SC-NEVPT2 | 0.075505351 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HOJCIU |
| SMILES | CCOc1ccc(cc1)N(C1=CC=C(S1)C=O)c1ccc(OCC)cc1 |
| InChI | InChI=1S/C21H21NO3S/c1-3-24-18-9-5-16(6-10-18)22(21-14-13-20(15-23)26-21)17-7-11-19(12-8-17)25-4-2/h5-15H,3-4H2,1-2H3 |
| Molecular Formula | C21 H21 N1 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HOJCIU&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* |