Published April 29, 2026
| Version v1.0
Dataset
Open
NEHXOO
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEHXOO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(39.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/zaac.200600023 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.412 |
| E(S2) SA-CASSCF / eV | 4.842 |
| E(T1) SA-CASSCF / eV | 4.321 |
| E(T2) SA-CASSCF / eV | 4.332 |
| f(S1) SA-CASSCF | 0.004712995 |
| f(S2) SA-CASSCF | 0.131869821 |
| E(S1) SC-NEVPT2 / eV | 3.872 |
| E(S2) SC-NEVPT2 / eV | 4.234 |
| E(T1) SC-NEVPT2 / eV | 3.822 |
| E(T2) SC-NEVPT2 / eV | 3.895 |
| f(S1) SC-NEVPT2 | 0.004136237 |
| f(S2) SC-NEVPT2 | 0.115317008 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEHXOO |
| SMILES | CCP+ (CC)(c1ccccc1)P(=S)(S- )c1ccccc1 |
| InChI | InChI=1S/C16H20P2S2/c1-3-17(4-2,15-11-7-5-8-12-15)18(19,20)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3 |
| Molecular Formula | C16 H20 P2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEHXOO&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* |