Published April 29, 2026
| Version v1.0
Dataset
Open
ICAHUQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ICAHUQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.5 MB)
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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 | 4.171 |
| E(S2) SA-CASSCF / eV | 5.24 |
| E(T1) SA-CASSCF / eV | 3.991 |
| E(T2) SA-CASSCF / eV | 4.132 |
| f(S1) SA-CASSCF | 0.007275868 |
| f(S2) SA-CASSCF | 0.163863244 |
| E(S1) SC-NEVPT2 / eV | 4.501 |
| E(S2) SC-NEVPT2 / eV | 5.172 |
| E(T1) SC-NEVPT2 / eV | 4.343 |
| E(T2) SC-NEVPT2 / eV | 4.569 |
| f(S1) SC-NEVPT2 | 0.007852833 |
| f(S2) SC-NEVPT2 | 0.161724436 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ICAHUQ |
| SMILES | CCN(CC)P(=S)(S- )n+ 1ccccc1 |
| InChI | InChI=1S/C9H15N2PS2/c1-3-10(4-2)12(13,14)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3 |
| Molecular Formula | C9 H15 N2 P1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ICAHUQ&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* |