Published April 29, 2026
| Version v1.0
Dataset
Open
TAKWOT
Description
Excited state energies, ORCA output file and optimised ground state geometry of TAKWOT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(21.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11224-010-9637-3 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.965 |
| E(S2) SA-CASSCF / eV | 5.211 |
| E(T1) SA-CASSCF / eV | 3.465 |
| E(T2) SA-CASSCF / eV | 3.842 |
| f(S1) SA-CASSCF | 2.5e-05 |
| f(S2) SA-CASSCF | 1.200065624 |
| E(S1) SC-NEVPT2 / eV | 3.911 |
| E(S2) SC-NEVPT2 / eV | 4.025 |
| E(T1) SC-NEVPT2 / eV | 3.138 |
| E(T2) SC-NEVPT2 / eV | 3.805 |
| f(S1) SC-NEVPT2 | 2.53e-05 |
| f(S2) SC-NEVPT2 | 0.900794601 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TAKWOT |
| SMILES | COc1ccc(C=NNC(N)=S)c(OC)c1 |
| InChI | InChI=1S/C10H13N3O2S/c1-14-8-4-3-7(9(5-8)15-2)6-12-13-10(11)16/h3-6H,1-2H3,(H3,11,13,16) |
| Molecular Formula | C10 H13 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TAKWOT&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* |