Published April 29, 2026
| Version v1.0
Dataset
Open
XEPXEW
Description
Excited state energies, ORCA output file and optimised ground state geometry of XEPXEW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(95.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.200600094 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.017 |
| E(S2) SA-CASSCF / eV | 5.781 |
| E(T1) SA-CASSCF / eV | 2.702 |
| E(T2) SA-CASSCF / eV | 4.511 |
| f(S1) SA-CASSCF | 0.514776684 |
| f(S2) SA-CASSCF | 0.236851555 |
| E(S1) SC-NEVPT2 / eV | 3.564 |
| E(S2) SC-NEVPT2 / eV | 3.938 |
| E(T1) SC-NEVPT2 / eV | 2.65 |
| E(T2) SC-NEVPT2 / eV | 3.798 |
| f(S1) SC-NEVPT2 | 0.365715042 |
| f(S2) SC-NEVPT2 | 0.161353273 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XEPXEW |
| SMILES | CCCCN(CCCC)c1ccc2c(OC3=C2c2ccccc2C(O)(CCCC)C3=O)c1 |
| InChI | InChI=1S/C28H35NO3/c1-4-7-16-28(31)23-13-11-10-12-21(23)25-22-15-14-20(19-24(22)32-26(25)27(28)30)29(17-8-5-2)18-9-6-3/h10-15,19,31H,4-9,16-18H2,1-3H3 |
| Molecular Formula | C28 H35 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XEPXEW&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* |