Published April 29, 2026
| Version v1.0
Dataset
Open
UCIXAG
Description
Excited state energies, ORCA output file and optimised ground state geometry of UCIXAG. Full dataset available here: BenchmarkSet1500.csv.
Files
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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 | 3.831 |
| E(S2) SA-CASSCF / eV | 5.778 |
| E(T1) SA-CASSCF / eV | 3.68 |
| E(T2) SA-CASSCF / eV | 3.849 |
| f(S1) SA-CASSCF | 0.001436928 |
| f(S2) SA-CASSCF | 0.028791883 |
| E(S1) SC-NEVPT2 / eV | 2.312 |
| E(S2) SC-NEVPT2 / eV | 4.196 |
| E(T1) SC-NEVPT2 / eV | 2.265 |
| E(T2) SC-NEVPT2 / eV | 3.89 |
| f(S1) SC-NEVPT2 | 0.000867124 |
| f(S2) SC-NEVPT2 | 0.020910762 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UCIXAG |
| SMILES | COC(=O)C1=C(C(=O)OC)C2(N(Cc3ccccc3)c3ccccc3N2Cc2ccccc2)C(S1)=Nc1ccccc1 |
| InChI | InChI=1S/C34H29N3O4S/c1-40-31(38)29-30(32(39)41-2)42-33(35-26-18-10-5-11-19-26)34(29)36(22-24-14-6-3-7-15-24)27-20-12-13-21-28(27)37(34)23-25-16-8-4-9-17-25/h3-21H,22-23H2,1-2H3 |
| Molecular Formula | C34 H29 N3 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UCIXAG&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* |