Published April 29, 2026
| Version v1.0
Dataset
Open
XELSEP
Description
Excited state energies, ORCA output file and optimised ground state geometry of XELSEP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.7b02834 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.768 |
| E(S2) SA-CASSCF / eV | 5.974 |
| E(T1) SA-CASSCF / eV | 3.678 |
| E(T2) SA-CASSCF / eV | 3.861 |
| f(S1) SA-CASSCF | 0.038426358 |
| f(S2) SA-CASSCF | 1.716969264 |
| E(S1) SC-NEVPT2 / eV | 4.261 |
| E(S2) SC-NEVPT2 / eV | 5.479 |
| E(T1) SC-NEVPT2 / eV | 3.493 |
| E(T2) SC-NEVPT2 / eV | 4.014 |
| f(S1) SC-NEVPT2 | 0.036502441 |
| f(S2) SC-NEVPT2 | 1.224724323 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XELSEP |
| SMILES | COc1ccc(cc1)C#Cc1ccccc1C1OC(=O)C(=C1C(=O)OC)OC |
| InChI | InChI=1S/C22H18O6/c1-25-16-12-9-14(10-13-16)8-11-15-6-4-5-7-17(15)19-18(21(23)27-3)20(26-2)22(24)28-19/h4-7,9-10,12-13,19H,1-3H3 |
| Molecular Formula | C22 H18 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XELSEP&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* |