Published April 29, 2026
| Version v1.0
Dataset
Open
SAXLOS
Description
Excited state energies, ORCA output file and optimised ground state geometry of SAXLOS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(40.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270189001794 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.635 |
| E(S2) SA-CASSCF / eV | 5.437 |
| E(T1) SA-CASSCF / eV | 2.816 |
| E(T2) SA-CASSCF / eV | 3.768 |
| f(S1) SA-CASSCF | 2.722176729 |
| f(S2) SA-CASSCF | 0.038678542 |
| E(S1) SC-NEVPT2 / eV | 3.31 |
| E(S2) SC-NEVPT2 / eV | 4.355 |
| E(T1) SC-NEVPT2 / eV | 2.287 |
| E(T2) SC-NEVPT2 / eV | 3.252 |
| f(S1) SC-NEVPT2 | 1.943982453 |
| f(S2) SC-NEVPT2 | 0.030977122 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SAXLOS |
| SMILES | COc1ccccc1C=CC=CC=Cc1ccccc1OC |
| InChI | InChI=1S/C20H20O2/c1-21-19-15-9-7-13-17(19)11-5-3-4-6-12-18-14-8-10-16-20(18)22-2/h3-16H,1-2H3 |
| Molecular Formula | C20 H20 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SAXLOS&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* |