Published April 29, 2026
| Version v1.0
Dataset
Open
SAVYEW01
Description
Excited state energies, ORCA output file and optimised ground state geometry of SAVYEW01. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7TC03641H (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.062 |
| E(S2) SA-CASSCF / eV | 6.014 |
| E(T1) SA-CASSCF / eV | 3.785 |
| E(T2) SA-CASSCF / eV | 3.944 |
| f(S1) SA-CASSCF | 1.811899146 |
| f(S2) SA-CASSCF | 0.78094279 |
| E(S1) SC-NEVPT2 / eV | 3.191 |
| E(S2) SC-NEVPT2 / eV | 3.46 |
| E(T1) SC-NEVPT2 / eV | 3.26 |
| E(T2) SC-NEVPT2 / eV | 3.571 |
| f(S1) SC-NEVPT2 | 1.142260603 |
| f(S2) SC-NEVPT2 | 0.449325802 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SAVYEW01 |
| SMILES | O=Cc1ccc(cc1)c1ccc(cc1)N(c1ccccc1)c1ccc(cc1)c1ccc(C=O)cc1 |
| InChI | InChI=1S/C32H23NO2/c34-22-24-6-10-26(11-7-24)28-14-18-31(19-15-28)33(30-4-2-1-3-5-30)32-20-16-29(17-21-32)27-12-8-25(23-35)9-13-27/h1-23H |
| Molecular Formula | C32 H23 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SAVYEW01&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* |