Published April 29, 2026
| Version v1.0
Dataset
Open
FICZID
Description
Excited state energies, ORCA output file and optimised ground state geometry of FICZID. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(42.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:0857e039e5130e52364ccc8716a7a653
|
42.1 MB | Download |
|
md5:f6f23f1d9daf20cc1d857be395914c73
|
1.9 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C8CP00260F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.632 |
| E(S2) SA-CASSCF / eV | 5.185 |
| E(T1) SA-CASSCF / eV | 2.843 |
| E(T2) SA-CASSCF / eV | 4.289 |
| f(S1) SA-CASSCF | 0.007975346 |
| f(S2) SA-CASSCF | 0.451457602 |
| E(S1) SC-NEVPT2 / eV | 3.656 |
| E(S2) SC-NEVPT2 / eV | 3.892 |
| E(T1) SC-NEVPT2 / eV | 2.622 |
| E(T2) SC-NEVPT2 / eV | 3.741 |
| f(S1) SC-NEVPT2 | 0.006701191 |
| f(S2) SC-NEVPT2 | 0.318358539 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FICZID |
| SMILES | Brc1ccccc1C(=O)c1ccc2ccc3cccc4ccc1c2c34 |
| InChI | InChI=1S/C23H13BrO/c24-20-7-2-1-6-19(20)23(25)18-13-11-16-9-8-14-4-3-5-15-10-12-17(18)22(16)21(14)15/h1-13H |
| Molecular Formula | C23 H13 Br1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FICZID&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* |