Published April 29, 2026
| Version v1.0
Dataset
Open
JATGOB
Description
Excited state energies, ORCA output file and optimised ground state geometry of JATGOB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(12.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-05-10435 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.532 |
| E(S2) SA-CASSCF / eV | 5.329 |
| E(T1) SA-CASSCF / eV | 2.403 |
| E(T2) SA-CASSCF / eV | 2.621 |
| f(S1) SA-CASSCF | 0.00012607 |
| f(S2) SA-CASSCF | 0.615462168 |
| E(S1) SC-NEVPT2 / eV | 2.775 |
| E(S2) SC-NEVPT2 / eV | 4.192 |
| E(T1) SC-NEVPT2 / eV | 2.664 |
| E(T2) SC-NEVPT2 / eV | 2.948 |
| f(S1) SC-NEVPT2 | 0.00013817 |
| f(S2) SC-NEVPT2 | 0.484209201 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JATGOB |
| SMILES | O=C1CSC(=Se )N1c1ccccc1 |
| InChI | InChI=1S/C9H7NOSSe/c11-8-6-12-9(13)10(8)7-4-2-1-3-5-7/h1-5H,6H2 |
| Molecular Formula | C9 H7 N1 O1 S1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JATGOB&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* |