Published April 29, 2026
| Version v1.0
Dataset
Open
YAVNEO
Description
Excited state energies, ORCA output file and optimised ground state geometry of YAVNEO. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/BF00672099 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.146 |
| E(S2) SA-CASSCF / eV | 4.621 |
| E(T1) SA-CASSCF / eV | 3.242 |
| E(T2) SA-CASSCF / eV | 3.433 |
| f(S1) SA-CASSCF | 0.110307157 |
| f(S2) SA-CASSCF | 1.276149327 |
| E(S1) SC-NEVPT2 / eV | 2.979 |
| E(S2) SC-NEVPT2 / eV | 3.037 |
| E(T1) SC-NEVPT2 / eV | 2.464 |
| E(T2) SC-NEVPT2 / eV | 2.512 |
| f(S1) SC-NEVPT2 | 0.079269071 |
| f(S2) SC-NEVPT2 | 0.83887347 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YAVNEO |
| SMILES | CCOC(=O)c1c2c3cccc4cccc(c34)c2c(C(=O)OCC)c2c3cccc4cccc(c34)c12 |
| InChI | InChI=1S/C32H22O4/c1-3-35-31(33)29-25-19-13-5-9-17-11-7-15-21(23(17)19)27(25)30(32(34)36-4-2)28-22-16-8-12-18-10-6-14-20(24(18)22)26(28)29/h5-16H,3-4H2,1-2H3 |
| Molecular Formula | C32 H22 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YAVNEO&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* |