Published April 29, 2026
| Version v1.0
Dataset
Open
ODOGEV
Description
Excited state energies, ORCA output file and optimised ground state geometry of ODOGEV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(113.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:2de8a68651c7d7f9a61ad71e9e16bb65
|
113.9 MB | Download |
|
md5:5d3ae8f992a906f523c1e44a40fa4df0
|
3.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201300738 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.946 |
| E(S2) SA-CASSCF / eV | 4.007 |
| E(T1) SA-CASSCF / eV | 3.752 |
| E(T2) SA-CASSCF / eV | 3.901 |
| f(S1) SA-CASSCF | 0.073735346 |
| f(S2) SA-CASSCF | 0.033493481 |
| E(S1) SC-NEVPT2 / eV | 4.017 |
| E(S2) SC-NEVPT2 / eV | 4.088 |
| E(T1) SC-NEVPT2 / eV | 3.948 |
| E(T2) SC-NEVPT2 / eV | 3.957 |
| f(S1) SC-NEVPT2 | 0.07640123 |
| f(S2) SC-NEVPT2 | 0.033578539 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ODOGEV |
| SMILES | CCOC(=O)C(C(C(=C)C(=O)OC)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C33H31O4P/c1-4-37-33(35)31(30(25(2)32(34)36-3)26-17-9-5-10-18-26)38(27-19-11-6-12-20-27,28-21-13-7-14-22-28)29-23-15-8-16-24-29/h5-24,30H,2,4H2,1,3H3 |
| Molecular Formula | C33 H31 O4 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ODOGEV&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* |