Published April 29, 2026
| Version v1.0
Dataset
Open
LOJDUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of LOJDUK. Full dataset available here: BenchmarkSet1500.csv.
Files
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(84.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536808038592 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.503 |
| E(S2) SA-CASSCF / eV | 5.345 |
| E(T1) SA-CASSCF / eV | 3.116 |
| E(T2) SA-CASSCF / eV | 3.343 |
| f(S1) SA-CASSCF | 1.86e-05 |
| f(S2) SA-CASSCF | 1.049002988 |
| E(S1) SC-NEVPT2 / eV | 3.565 |
| E(S2) SC-NEVPT2 / eV | 3.808 |
| E(T1) SC-NEVPT2 / eV | 2.988 |
| E(T2) SC-NEVPT2 / eV | 3.451 |
| f(S1) SC-NEVPT2 | 1.89e-05 |
| f(S2) SC-NEVPT2 | 0.747364094 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LOJDUK |
| SMILES | COc1cc(OC)c2c(NC(=C2c2ccccc2)C)c1C=NNC(=S)SCc1ccccc1 |
| InChI | InChI=1S/C26H25N3O2S2/c1-17-23(19-12-8-5-9-13-19)24-22(31-3)14-21(30-2)20(25(24)28-17)15-27-29-26(32)33-16-18-10-6-4-7-11-18/h4-15,28H,16H2,1-3H3,(H,29,32) |
| Molecular Formula | C26 H25 N3 O2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LOJDUK&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* |