Published April 29, 2026
| Version v1.0
Dataset
Open
IXEZAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of IXEZAO. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1134/S1070428016010279 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.235 |
| E(S2) SA-CASSCF / eV | 6.469 |
| E(T1) SA-CASSCF / eV | 3.082 |
| E(T2) SA-CASSCF / eV | 4.659 |
| f(S1) SA-CASSCF | 0.018067742 |
| f(S2) SA-CASSCF | 0.427036313 |
| E(S1) SC-NEVPT2 / eV | 4.331 |
| E(S2) SC-NEVPT2 / eV | 5.424 |
| E(T1) SC-NEVPT2 / eV | 3.468 |
| E(T2) SC-NEVPT2 / eV | 4.132 |
| f(S1) SC-NEVPT2 | 0.018721533 |
| f(S2) SC-NEVPT2 | 0.285888388 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IXEZAO |
| SMILES | CCOP(=O)(O- )C(NCc1ccccc1)c1c(O)c(C)nH+ cc1CO |
| InChI | InChI=1S/C17H23N2O5P/c1-3-24-25(22,23)17(19-9-13-7-5-4-6-8-13)15-14(11-20)10-18-12(2)16(15)21/h4-8,10,17,19-21H,3,9,11H2,1-2H3,(H,22,23) |
| Molecular Formula | C17 H23 N2 O5 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IXEZAO&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* |