Published April 29, 2026
| Version v1.0
Dataset
Open
XEPXIA
Description
Excited state energies, ORCA output file and optimised ground state geometry of XEPXIA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(96.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:87293f4d51c71c7772e9ca32eeaa91b5
|
96.4 MB | Download |
|
md5:fda7fac7007138321ff177ca86b4c4ae
|
3.2 kB | Download |
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 | 4.716 |
| E(S2) SA-CASSCF / eV | 5.243 |
| E(T1) SA-CASSCF / eV | 2.822 |
| E(T2) SA-CASSCF / eV | 4.337 |
| f(S1) SA-CASSCF | 0.779617269 |
| f(S2) SA-CASSCF | 0.57890242 |
| E(S1) SC-NEVPT2 / eV | 3.473 |
| E(S2) SC-NEVPT2 / eV | 3.993 |
| E(T1) SC-NEVPT2 / eV | 2.596 |
| E(T2) SC-NEVPT2 / eV | 3.886 |
| f(S1) SC-NEVPT2 | 0.574066554 |
| f(S2) SC-NEVPT2 | 0.440859214 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XEPXIA |
| SMILES | CCCCN(CCCC)c1ccc2c(OC3=C2c2ccccc2C(O)(C3=O)c2ccccc2)c1 |
| InChI | InChI=1S/C30H31NO3/c1-3-5-18-31(19-6-4-2)22-16-17-24-26(20-22)34-28-27(24)23-14-10-11-15-25(23)30(33,29(28)32)21-12-8-7-9-13-21/h7-17,20,33H,3-6,18-19H2,1-2H3 |
| Molecular Formula | C30 H31 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XEPXIA&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* |