Published April 29, 2026
| Version v1.0
Dataset
Open
SEYWUO
Description
Excited state energies, ORCA output file and optimised ground state geometry of SEYWUO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(24.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/hlca.19900730230 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 1.932 |
| E(S2) SA-CASSCF / eV | 2.361 |
| E(T1) SA-CASSCF / eV | 1.904 |
| E(T2) SA-CASSCF / eV | 2.087 |
| f(S1) SA-CASSCF | 0.000309713 |
| f(S2) SA-CASSCF | 0.10205725 |
| E(S1) SC-NEVPT2 / eV | 3.531 |
| E(S2) SC-NEVPT2 / eV | 3.602 |
| E(T1) SC-NEVPT2 / eV | 3.487 |
| E(T2) SC-NEVPT2 / eV | 3.571 |
| f(S1) SC-NEVPT2 | 0.000565949 |
| f(S2) SC-NEVPT2 | 0.155721055 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SEYWUO |
| SMILES | COC(=S)N- N+ 1=C(N(C)C)C(C)(C)NC1=O |
| InChI | InChI=1S/C9H16N4O2S/c1-9(2)6(12(3)4)13(7(14)10-9)11-8(16)15-5/h1-5H3,(H,10,14) |
| Molecular Formula | C9 H16 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SEYWUO&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* |