Published April 29, 2026
| Version v1.0
Dataset
Open
IXUDAG
Description
Excited state energies, ORCA output file and optimised ground state geometry of IXUDAG. Full dataset available here: BenchmarkSet1500.csv.
Files
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(68.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol049620l (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.19 |
| E(S2) SA-CASSCF / eV | 6.141 |
| E(T1) SA-CASSCF / eV | 3.558 |
| E(T2) SA-CASSCF / eV | 3.561 |
| f(S1) SA-CASSCF | 0.001610432 |
| f(S2) SA-CASSCF | 0.055239441 |
| E(S1) SC-NEVPT2 / eV | 2.717 |
| E(S2) SC-NEVPT2 / eV | 4.265 |
| E(T1) SC-NEVPT2 / eV | 3.318 |
| E(T2) SC-NEVPT2 / eV | 3.566 |
| f(S1) SC-NEVPT2 | 0.000842936 |
| f(S2) SC-NEVPT2 | 0.038360167 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IXUDAG |
| SMILES | COP(=O)(CC1=C(CP(=O)(OC)OC)SC(S1)=C1SC(=C(SC)S1)SC)OC |
| InChI | InChI=1S/C14H22O6P2S6/c1-17-21(15,18-2)7-9-10(8-22(16,19-3)20-4)26-13(25-9)14-27-11(23-5)12(24-6)28-14/h7-8H2,1-6H3 |
| Molecular Formula | C14 H22 O6 P2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IXUDAG&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* |