Published April 29, 2026
| Version v1.0
Dataset
Open
UCIXEK
Description
Excited state energies, ORCA output file and optimised ground state geometry of UCIXEK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(109.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b517700f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.448 |
| E(S2) SA-CASSCF / eV | 3.123 |
| E(T1) SA-CASSCF / eV | 2.183 |
| E(T2) SA-CASSCF / eV | 2.976 |
| f(S1) SA-CASSCF | 0.00025196 |
| f(S2) SA-CASSCF | 0.000358037 |
| E(S1) SC-NEVPT2 / eV | 2.022 |
| E(S2) SC-NEVPT2 / eV | 2.386 |
| E(T1) SC-NEVPT2 / eV | 2.015 |
| E(T2) SC-NEVPT2 / eV | 2.199 |
| f(S1) SC-NEVPT2 | 0.000208173 |
| f(S2) SC-NEVPT2 | 0.000273541 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UCIXEK |
| SMILES | CCCCN1c2ccccc2N(CCCC)C21C(=S)N(c1ccccc1)C(=C2C(=O)OC)C(=O)OC |
| InChI | InChI=1S/C28H33N3O4S/c1-5-7-18-29-21-16-12-13-17-22(21)30(19-8-6-2)28(29)23(25(32)34-3)24(26(33)35-4)31(27(28)36)20-14-10-9-11-15-20/h9-17H,5-8,18-19H2,1-4H3 |
| Molecular Formula | C28 H33 N3 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UCIXEK&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* |