Published April 29, 2026
| Version v1.0
Dataset
Open
XEXNOE
Description
Excited state energies, ORCA output file and optimised ground state geometry of XEXNOE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-06-10725 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.701 |
| E(S2) SA-CASSCF / eV | 6.797 |
| E(T1) SA-CASSCF / eV | 3.471 |
| E(T2) SA-CASSCF / eV | 4.184 |
| f(S1) SA-CASSCF | 0.018841648 |
| f(S2) SA-CASSCF | 0.001319189 |
| E(S1) SC-NEVPT2 / eV | 3.38 |
| E(S2) SC-NEVPT2 / eV | 5.367 |
| E(T1) SC-NEVPT2 / eV | 3.316 |
| E(T2) SC-NEVPT2 / eV | 4.059 |
| f(S1) SC-NEVPT2 | 0.017207836 |
| f(S2) SC-NEVPT2 | 0.001041575 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XEXNOE |
| SMILES | Cc1ccc(cc1)C(=O)NC(=Se )NNc1ccccc1 |
| InChI | InChI=1S/C15H15N3OSe/c1-11-7-9-12(10-8-11)14(19)16-15(20)18-17-13-5-3-2-4-6-13/h2-10,17H,1H3,(H2,16,18,19,20) |
| Molecular Formula | C15 H15 N3 O1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XEXNOE&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* |