Published April 29, 2026
| Version v1.0
Dataset
Open
UXEMIU
Description
Excited state energies, ORCA output file and optimised ground state geometry of UXEMIU. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ic200059n (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.639 |
| E(S2) SA-CASSCF / eV | 5.732 |
| E(T1) SA-CASSCF / eV | 3.763 |
| E(T2) SA-CASSCF / eV | 3.893 |
| f(S1) SA-CASSCF | 0.375388319 |
| f(S2) SA-CASSCF | 1.661420127 |
| E(S1) SC-NEVPT2 / eV | 3.347 |
| E(S2) SC-NEVPT2 / eV | 3.42 |
| E(T1) SC-NEVPT2 / eV | 3.179 |
| E(T2) SC-NEVPT2 / eV | 3.215 |
| f(S1) SC-NEVPT2 | 0.222818615 |
| f(S2) SC-NEVPT2 | 0.991281736 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UXEMIU |
| SMILES | C1CN=Cc2ccccc2Nc2ccccc2C=NCCCN=Cc2ccccc2Nc2ccccc2C=NC1 |
| InChI | InChI=1S/C34H34N6/c1-5-15-31-27(11-1)23-35-19-9-20-36-25-29-13-3-7-17-33(29)40-34-18-8-4-14-30(34)26-38-22-10-21-37-24-28-12-2-6-16-32(28)39-31/h1-8,11-18,23-26,39-40H,9-10,19-22H2 |
| Molecular Formula | C34 H34 N6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UXEMIU&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* |