Published April 29, 2026
| Version v1.0
Dataset
Open
ODIRAU
Description
Excited state energies, ORCA output file and optimised ground state geometry of ODIRAU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(54.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:8e42b5a96b585e4e35eeff04acc6b68c
|
54.6 MB | Download |
|
md5:56b705f45b9a43ebcdb9f404da81fee9
|
2.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4039(01)02400-5 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.942 |
| E(S2) SA-CASSCF / eV | 5.227 |
| E(T1) SA-CASSCF / eV | 2.704 |
| E(T2) SA-CASSCF / eV | 3.625 |
| f(S1) SA-CASSCF | 0.000355569 |
| f(S2) SA-CASSCF | 0.171832005 |
| E(S1) SC-NEVPT2 / eV | 3.659 |
| E(S2) SC-NEVPT2 / eV | 4.087 |
| E(T1) SC-NEVPT2 / eV | 2.684 |
| E(T2) SC-NEVPT2 / eV | 3.407 |
| f(S1) SC-NEVPT2 | 0.000330001 |
| f(S2) SC-NEVPT2 | 0.134339787 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ODIRAU |
| SMILES | COC(=O)C1(C)CC(=O)C2=C(CC3(C)C(C)CCC1=C23)C1=COC=C1 |
| InChI | InChI=1S/C21H24O4/c1-12-5-6-15-18-17(16(22)10-21(15,3)19(23)24-4)14(9-20(12,18)2)13-7-8-25-11-13/h7-8,11-12H,5-6,9-10H2,1-4H3 |
| Molecular Formula | C21 H24 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ODIRAU&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* |