Published April 29, 2026
| Version v1.0
Dataset
Open
EVEZEM
Description
Excited state energies, ORCA output file and optimised ground state geometry of EVEZEM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(90.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:0cd7b63a7c8661745b6e50bd1837cd09
|
90.9 MB | Download |
|
md5:42f1c85b6dd155663b2d675658b6fcda
|
3.0 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201502363 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.064 |
| E(S2) SA-CASSCF / eV | 5.242 |
| E(T1) SA-CASSCF / eV | 2.962 |
| E(T2) SA-CASSCF / eV | 4.305 |
| f(S1) SA-CASSCF | 0.000572902 |
| f(S2) SA-CASSCF | 0.646611503 |
| E(S1) SC-NEVPT2 / eV | 3.676 |
| E(S2) SC-NEVPT2 / eV | 4.237 |
| E(T1) SC-NEVPT2 / eV | 2.68 |
| E(T2) SC-NEVPT2 / eV | 3.823 |
| f(S1) SC-NEVPT2 | 0.000479367 |
| f(S2) SC-NEVPT2 | 0.45340021 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EVEZEM |
| SMILES | CCCOc1ccc(cc1)C#Cc1cccc2cccc(C#Cc3ccc(OCCC)cc3)c12 |
| InChI | InChI=1S/C32H28O2/c1-3-23-33-30-19-13-25(14-20-30)11-17-28-9-5-7-27-8-6-10-29(32(27)28)18-12-26-15-21-31(22-16-26)34-24-4-2/h5-10,13-16,19-22H,3-4,23-24H2,1-2H3 |
| Molecular Formula | C32 H28 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EVEZEM&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* |