Published April 29, 2026
| Version v1.0
Dataset
Open
NIPCOT
Description
Excited state energies, ORCA output file and optimised ground state geometry of NIPCOT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(8.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3891/acta.chem.scand.30b-0542 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.199 |
| E(S2) SA-CASSCF / eV | 3.363 |
| E(T1) SA-CASSCF / eV | 3.197 |
| E(T2) SA-CASSCF / eV | 3.348 |
| f(S1) SA-CASSCF | 0.005440194 |
| f(S2) SA-CASSCF | 0.017639368 |
| E(S1) SC-NEVPT2 / eV | 4.749 |
| E(S2) SC-NEVPT2 / eV | 5.166 |
| E(T1) SC-NEVPT2 / eV | 4.732 |
| E(T2) SC-NEVPT2 / eV | 4.91 |
| f(S1) SC-NEVPT2 | 0.008784171 |
| f(S2) SC-NEVPT2 | 0.024906441 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NIPCOT |
| SMILES | O=C(O- )C1CNH2+ CCC1 |
| InChI | InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9) |
| Molecular Formula | C6 H11 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIPCOT&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* |