Published April 29, 2026
| Version v1.0
Dataset
Open
EGIHOT
Description
Excited state energies, ORCA output file and optimised ground state geometry of EGIHOT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(51.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:fb209f479cc10a833fb7cdd2439a8d52
|
51.6 MB | Download |
|
md5:a26e1f347837d7cd5200c4e44b967ab5
|
2.2 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.jfluchem.2014.04.012 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.264 |
| E(S2) SA-CASSCF / eV | 4.358 |
| E(T1) SA-CASSCF / eV | 3.797 |
| E(T2) SA-CASSCF / eV | 4.194 |
| f(S1) SA-CASSCF | 0.022303607 |
| f(S2) SA-CASSCF | 0.156845032 |
| E(S1) SC-NEVPT2 / eV | 4.093 |
| E(S2) SC-NEVPT2 / eV | 4.128 |
| E(T1) SC-NEVPT2 / eV | 3.722 |
| E(T2) SC-NEVPT2 / eV | 4.06 |
| f(S1) SC-NEVPT2 | 0.021408977 |
| f(S2) SC-NEVPT2 | 0.148559418 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EGIHOT |
| SMILES | CP(=S)(c1ccccc1)c1cccc(F)c1P(C)(=S)c1ccccc1 |
| InChI | InChI=1S/C20H19FP2S2/c1-22(24,16-10-5-3-6-11-16)19-15-9-14-18(21)20(19)23(2,25)17-12-7-4-8-13-17/h3-15H,1-2H3 |
| Molecular Formula | C20 H19 F1 P2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EGIHOT&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* |