Published April 29, 2026
| Version v1.0
Dataset
Open
IPODAS
Description
Excited state energies, ORCA output file and optimised ground state geometry of IPODAS. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2004.06.064 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.245 |
| E(S2) SA-CASSCF / eV | 5.711 |
| E(T1) SA-CASSCF / eV | 2.648 |
| E(T2) SA-CASSCF / eV | 4.275 |
| f(S1) SA-CASSCF | 1.137857034 |
| f(S2) SA-CASSCF | 0.161612543 |
| E(S1) SC-NEVPT2 / eV | 3.408 |
| E(S2) SC-NEVPT2 / eV | 4.691 |
| E(T1) SC-NEVPT2 / eV | 2.308 |
| E(T2) SC-NEVPT2 / eV | 3.881 |
| f(S1) SC-NEVPT2 | 0.913676028 |
| f(S2) SC-NEVPT2 | 0.132754929 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IPODAS |
| SMILES | CCOC(=O)C1C2C1c1ccccc1C(=O)C2=CC=C(c1ccc(OC)cc1)c1ccc(OC)cc1 |
| InChI | InChI=1S/C31H28O5/c1-4-36-31(33)29-27-24-7-5-6-8-25(24)30(32)26(28(27)29)18-17-23(19-9-13-21(34-2)14-10-19)20-11-15-22(35-3)16-12-20/h5-18,27-29H,4H2,1-3H3 |
| Molecular Formula | C31 H28 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IPODAS&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* |