Published April 29, 2026
| Version v1.0
Dataset
Open
SARZAP
Description
Excited state energies, ORCA output file and optimised ground state geometry of SARZAP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.5 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:b9dc16ea6d7cfa7847bb859aa56d6634
|
25.5 MB | Download |
|
md5:611db2f3b9d0ab7de40b4b48aae65fcb
|
1.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7OB03079G (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.894 |
| E(S2) SA-CASSCF / eV | 4.853 |
| E(T1) SA-CASSCF / eV | 3.143 |
| E(T2) SA-CASSCF / eV | 3.672 |
| f(S1) SA-CASSCF | 0.000285047 |
| f(S2) SA-CASSCF | 0.813447165 |
| E(S1) SC-NEVPT2 / eV | 3.799 |
| E(S2) SC-NEVPT2 / eV | 4.104 |
| E(T1) SC-NEVPT2 / eV | 2.93 |
| E(T2) SC-NEVPT2 / eV | 3.909 |
| f(S1) SC-NEVPT2 | 0.000300469 |
| f(S2) SC-NEVPT2 | 0.636814379 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SARZAP |
| SMILES | COc1ccc2c(CCNC2=CC(=O)C(F)(F)F)c1 |
| InChI | InChI=1S/C13H12F3NO2/c1-19-9-2-3-10-8(6-9)4-5-17-11(10)7-12(18)13(14,15)16/h2-3,6-7,17H,4-5H2,1H3 |
| Molecular Formula | C13 H12 F3 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SARZAP&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* |