Published April 29, 2026
| Version v1.0
Dataset
Open
NIPHOL
Description
Excited state energies, ORCA output file and optimised ground state geometry of NIPHOL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(49.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S160053681302312X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.553 |
| E(S2) SA-CASSCF / eV | 5.9 |
| E(T1) SA-CASSCF / eV | 2.842 |
| E(T2) SA-CASSCF / eV | 4.235 |
| f(S1) SA-CASSCF | 0.629708445 |
| f(S2) SA-CASSCF | 1.214764536 |
| E(S1) SC-NEVPT2 / eV | 3.471 |
| E(S2) SC-NEVPT2 / eV | 4.225 |
| E(T1) SC-NEVPT2 / eV | 2.442 |
| E(T2) SC-NEVPT2 / eV | 3.902 |
| f(S1) SC-NEVPT2 | 0.480030205 |
| f(S2) SC-NEVPT2 | 0.869961802 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NIPHOL |
| SMILES | Clc1ccc(cc1)C(=O)C=CC=C(Sc1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C23H17ClOS/c24-20-16-14-18(15-17-20)22(25)12-7-13-23(19-8-3-1-4-9-19)26-21-10-5-2-6-11-21/h1-17H |
| Molecular Formula | C23 H17 Cl1 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIPHOL&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* |