Published April 29, 2026
| Version v1.0
Dataset
Open
FILXON
Description
Excited state energies, ORCA output file and optimised ground state geometry of FILXON. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(8.1 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.921 |
| E(S2) SA-CASSCF / eV | 4.283 |
| E(T1) SA-CASSCF / eV | 2.766 |
| E(T2) SA-CASSCF / eV | 2.872 |
| f(S1) SA-CASSCF | 7.6e-06 |
| f(S2) SA-CASSCF | 3.32e-05 |
| E(S1) SC-NEVPT2 / eV | 2.878 |
| E(S2) SC-NEVPT2 / eV | 3.771 |
| E(T1) SC-NEVPT2 / eV | 2.753 |
| E(T2) SC-NEVPT2 / eV | 3.01 |
| f(S1) SC-NEVPT2 | 7.49e-06 |
| f(S2) SC-NEVPT2 | 2.92e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FILXON |
| SMILES | CC1(C)NC(=S)NC1=Se |
| InChI | InChI=1S/C5H8N2SSe/c1-5(2)3(9)6-4(8)7-5/h1-2H3,(H2,6,7,8,9) |
| Molecular Formula | C5 H8 N2 S1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FILXON&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* |