Published April 29, 2026
| Version v1.0
Dataset
Open
REQXAN
Description
Excited state energies, ORCA output file and optimised ground state geometry of REQXAN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(48.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:a206af5fe1bea39619a61175acebaff5
|
48.3 MB | Download |
|
md5:f2c0097624efaee7f1b2fc4b61ea1614
|
1.9 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/jhet.5570420515 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.422 |
| E(S2) SA-CASSCF / eV | 6.266 |
| E(T1) SA-CASSCF / eV | 3.506 |
| E(T2) SA-CASSCF / eV | 3.609 |
| f(S1) SA-CASSCF | 0.001227723 |
| f(S2) SA-CASSCF | 0.05228203 |
| E(S1) SC-NEVPT2 / eV | 2.775 |
| E(S2) SC-NEVPT2 / eV | 4.402 |
| E(T1) SC-NEVPT2 / eV | 3.406 |
| E(T2) SC-NEVPT2 / eV | 3.547 |
| f(S1) SC-NEVPT2 | 0.000628447 |
| f(S2) SC-NEVPT2 | 0.036726414 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | REQXAN |
| SMILES | CC1CSC2=C(S1)SC(S2)=C1SC(=C(SCCC#N)S1)SCCC#N |
| InChI | InChI=1S/C15H14N2S8/c1-9-8-20-12-13(21-9)25-15(24-12)14-22-10(18-6-2-4-16)11(23-14)19-7-3-5-17/h9H,2-3,6-8H2,1H3 |
| Molecular Formula | C15 H14 N2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=REQXAN&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* |