Published April 29, 2026
| Version v1.0
Dataset
Open
QAJSOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of QAJSOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/1522-2675(20001004)83:10<2802::AID-HLCA2802>3.0.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.609 |
| E(S2) SA-CASSCF / eV | 4.984 |
| E(T1) SA-CASSCF / eV | 2.99 |
| E(T2) SA-CASSCF / eV | 3.473 |
| f(S1) SA-CASSCF | 5.71e-05 |
| f(S2) SA-CASSCF | 1.232182004 |
| E(S1) SC-NEVPT2 / eV | 3.496 |
| E(S2) SC-NEVPT2 / eV | 3.566 |
| E(T1) SC-NEVPT2 / eV | 2.659 |
| E(T2) SC-NEVPT2 / eV | 3.481 |
| f(S1) SC-NEVPT2 | 5.64e-05 |
| f(S2) SC-NEVPT2 | 0.864448116 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QAJSOJ |
| SMILES | CN1C(=S)NC(=CC2=C(C)Nc3ccccc23)C1=O |
| InChI | InChI=1S/C14H13N3OS/c1-8-10(9-5-3-4-6-11(9)15-8)7-12-13(18)17(2)14(19)16-12/h3-7,15H,1-2H3,(H,16,19) |
| Molecular Formula | C14 H13 N3 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QAJSOJ&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* |