Published April 29, 2026
| Version v1.0
Dataset
Open
SALPOM
Description
Excited state energies, ORCA output file and optimised ground state geometry of SALPOM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-11-S(P)9 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.285 |
| E(S2) SA-CASSCF / eV | 3.491 |
| E(T1) SA-CASSCF / eV | 2.202 |
| E(T2) SA-CASSCF / eV | 2.317 |
| f(S1) SA-CASSCF | 0.000151908 |
| f(S2) SA-CASSCF | 0.171568266 |
| E(S1) SC-NEVPT2 / eV | 2.462 |
| E(S2) SC-NEVPT2 / eV | 2.952 |
| E(T1) SC-NEVPT2 / eV | 2.4 |
| E(T2) SC-NEVPT2 / eV | 2.518 |
| f(S1) SC-NEVPT2 | 0.000163691 |
| f(S2) SC-NEVPT2 | 0.145068966 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SALPOM |
| SMILES | Clc1ccc(cc1)C1=NC(=Se )N2CCSC2=N1 |
| InChI | InChI=1S/C11H8ClN3SSe/c12-8-3-1-7(2-4-8)9-13-10-15(5-6-16-10)11(17)14-9/h1-4H,5-6H2 |
| Molecular Formula | C11 H8 Cl1 N3 S1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SALPOM&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* |