Published April 29, 2026
| Version v1.0
Dataset
Open
ICAHIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of ICAHIE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejic.200400343 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.326 |
| E(S2) SA-CASSCF / eV | 4.991 |
| E(T1) SA-CASSCF / eV | 3.945 |
| E(T2) SA-CASSCF / eV | 4.69 |
| f(S1) SA-CASSCF | 0.025706887 |
| f(S2) SA-CASSCF | 1.9e-08 |
| E(S1) SC-NEVPT2 / eV | 3.172 |
| E(S2) SC-NEVPT2 / eV | 3.786 |
| E(T1) SC-NEVPT2 / eV | 2.982 |
| E(T2) SC-NEVPT2 / eV | 3.47 |
| f(S1) SC-NEVPT2 | 0.018850716 |
| f(S2) SC-NEVPT2 | 1.4e-08 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ICAHIE |
| SMILES | CCN(CC)P1(=S)SP(=S)(S1)N(CC)CC |
| InChI | InChI=1S/C8H20N2P2S4/c1-5-9(6-2)11(13)15-12(14,16-11)10(7-3)8-4/h5-8H2,1-4H3 |
| Molecular Formula | C8 H20 N2 P2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ICAHIE&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* |