Published April 29, 2026
| Version v1.0
Dataset
Open
FIPMEW
Description
Excited state energies, ORCA output file and optimised ground state geometry of FIPMEW. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cber.19871200415 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.428 |
| E(S2) SA-CASSCF / eV | 3.359 |
| E(T1) SA-CASSCF / eV | 2.31 |
| E(T2) SA-CASSCF / eV | 3.14 |
| f(S1) SA-CASSCF | 0.006578327 |
| f(S2) SA-CASSCF | 0.005135666 |
| E(S1) SC-NEVPT2 / eV | 2.802 |
| E(S2) SC-NEVPT2 / eV | 3.446 |
| E(T1) SC-NEVPT2 / eV | 2.688 |
| E(T2) SC-NEVPT2 / eV | 3.188 |
| f(S1) SC-NEVPT2 | 0.007591042 |
| f(S2) SC-NEVPT2 | 0.005267632 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FIPMEW |
| SMILES | COc1cc2CCCc3c(C#N)c(C#N)c(CCCc1cc2OC)c(C#N)c3C#N |
| InChI | InChI=1S/C24H20N4O2/c1-29-23-9-16-6-4-8-18-21(13-27)19(11-25)17(20(12-26)22(18)14-28)7-3-5-15(23)10-24(16)30-2/h9-10H,3-8H2,1-2H3 |
| Molecular Formula | C24 H20 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FIPMEW&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* |