Published April 29, 2026
| Version v1.0
Dataset
Open
NIFCEL
Description
Excited state energies, ORCA output file and optimised ground state geometry of NIFCEL. Full dataset available here: BenchmarkSet1500.csv.
Files
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(22.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807019459 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.244 |
| E(S2) SA-CASSCF / eV | 5.471 |
| E(T1) SA-CASSCF / eV | 3.069 |
| E(T2) SA-CASSCF / eV | 3.304 |
| f(S1) SA-CASSCF | 2.8e-05 |
| f(S2) SA-CASSCF | 0.2242454 |
| E(S1) SC-NEVPT2 / eV | 3.17 |
| E(S2) SC-NEVPT2 / eV | 4.155 |
| E(T1) SC-NEVPT2 / eV | 3.031 |
| E(T2) SC-NEVPT2 / eV | 3.391 |
| f(S1) SC-NEVPT2 | 2.73e-05 |
| f(S2) SC-NEVPT2 | 0.170325698 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NIFCEL |
| SMILES | CC(C)(C)C(=O)NC(=S)Nc1ncccn1 |
| InChI | InChI=1S/C10H14N4OS/c1-10(2,3)7(15)13-9(16)14-8-11-5-4-6-12-8/h4-6H,1-3H3,(H2,11,12,13,14,15,16) |
| Molecular Formula | C10 H14 N4 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIFCEL&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* |