Published April 29, 2026
| Version v1.0
Dataset
Open
RUZGEA
Description
Excited state energies, ORCA output file and optimised ground state geometry of RUZGEA. Full dataset available here: BenchmarkSet1500.csv.
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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 | 4.972 |
| E(S2) SA-CASSCF / eV | 5.643 |
| E(T1) SA-CASSCF / eV | 2.714 |
| E(T2) SA-CASSCF / eV | 3.994 |
| f(S1) SA-CASSCF | 0.467410634 |
| f(S2) SA-CASSCF | 0.013031936 |
| E(S1) SC-NEVPT2 / eV | 2.876 |
| E(S2) SC-NEVPT2 / eV | 5.101 |
| E(T1) SC-NEVPT2 / eV | 2.506 |
| E(T2) SC-NEVPT2 / eV | 3.964 |
| f(S1) SC-NEVPT2 | 0.270308938 |
| f(S2) SC-NEVPT2 | 0.011780561 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RUZGEA |
| SMILES | CCOC(=O)C1=C(c2ccccc2)c2ccc(cc2C1=O)c1ccc2N(C)c3ccccc3c2c1 |
| InChI | InChI=1S/C31H23NO3/c1-3-35-31(34)29-28(19-9-5-4-6-10-19)23-15-13-20(18-25(23)30(29)33)21-14-16-27-24(17-21)22-11-7-8-12-26(22)32(27)2/h4-18H,3H2,1-2H3 |
| Molecular Formula | C31 H23 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RUZGEA&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* |