Published April 29, 2026
| Version v1.0
Dataset
Open
XAYCIM
Description
Excited state energies, ORCA output file and optimised ground state geometry of XAYCIM. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.ica.2017.06.064 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.546 |
| E(S2) SA-CASSCF / eV | 5.547 |
| E(T1) SA-CASSCF / eV | 3.605 |
| E(T2) SA-CASSCF / eV | 3.804 |
| f(S1) SA-CASSCF | 0.002326379 |
| f(S2) SA-CASSCF | 0.037762776 |
| E(S1) SC-NEVPT2 / eV | 4.21 |
| E(S2) SC-NEVPT2 / eV | 4.899 |
| E(T1) SC-NEVPT2 / eV | 3.562 |
| E(T2) SC-NEVPT2 / eV | 3.595 |
| f(S1) SC-NEVPT2 | 0.002154595 |
| f(S2) SC-NEVPT2 | 0.033352265 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XAYCIM |
| SMILES | COC(=O)c1ccccc1NN=Nc1ccc(F)cc1 |
| InChI | InChI=1S/C14H12FN3O2/c1-20-14(19)12-4-2-3-5-13(12)17-18-16-11-8-6-10(15)7-9-11/h2-9H,1H3,(H,16,17) |
| Molecular Formula | C14 H12 F1 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XAYCIM&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* |