Published April 29, 2026
| Version v1.0
Dataset
Open
FEMKUF
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEMKUF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(65.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:eda9d5e2cc79ed4d39ca69403499e944
|
65.9 MB | Download |
|
md5:1941bd51d915283ef15f11f20136c43b
|
2.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.3998/ark.5550190.0013.316 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.546 |
| E(S2) SA-CASSCF / eV | 3.912 |
| E(T1) SA-CASSCF / eV | 3.406 |
| E(T2) SA-CASSCF / eV | 3.803 |
| f(S1) SA-CASSCF | 0.003649882 |
| f(S2) SA-CASSCF | 0.01900207 |
| E(S1) SC-NEVPT2 / eV | 3.99 |
| E(S2) SC-NEVPT2 / eV | 4.184 |
| E(T1) SC-NEVPT2 / eV | 3.95 |
| E(T2) SC-NEVPT2 / eV | 4.022 |
| f(S1) SC-NEVPT2 | 0.004106125 |
| f(S2) SC-NEVPT2 | 0.020324571 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEMKUF |
| SMILES | CP(=CP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C26H24P2/c1-28(25-18-10-4-11-19-25,26-20-12-5-13-21-26)22-27(23-14-6-2-7-15-23)24-16-8-3-9-17-24/h2-22H,1H3 |
| Molecular Formula | C26 H24 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEMKUF&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* |