Published April 29, 2026
| Version v1.0
Dataset
Open
RUZGIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of RUZGIE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5RA21164F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.846 |
| E(S2) SA-CASSCF / eV | 5.775 |
| E(T1) SA-CASSCF / eV | 2.624 |
| E(T2) SA-CASSCF / eV | 4.137 |
| f(S1) SA-CASSCF | 0.471456798 |
| f(S2) SA-CASSCF | 0.048199006 |
| E(S1) SC-NEVPT2 / eV | 2.812 |
| E(S2) SC-NEVPT2 / eV | 4.77 |
| E(T1) SC-NEVPT2 / eV | 2.481 |
| E(T2) SC-NEVPT2 / eV | 3.701 |
| f(S1) SC-NEVPT2 | 0.273546358 |
| f(S2) SC-NEVPT2 | 0.039814036 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RUZGIE |
| SMILES | CCOC(=O)C1=C(c2ccccc2)c2ccc(cc2C1=O)c1ccc(cc1)N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C36H27NO3/c1-2-40-36(39)34-33(26-12-6-3-7-13-26)31-23-20-27(24-32(31)35(34)38)25-18-21-30(22-19-25)37(28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-24H,2H2,1H3 |
| Molecular Formula | C36 H27 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RUZGIE&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* |