Published April 29, 2026
| Version v1.0
Dataset
Open
AMNIFL
Description
Excited state energies, ORCA output file and optimised ground state geometry of AMNIFL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.0 MB)
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md5:545e9629f70a5fb129a706d876d03300
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/BF01374434 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.489 |
| E(S2) SA-CASSCF / eV | 4.968 |
| E(T1) SA-CASSCF / eV | 3.572 |
| E(T2) SA-CASSCF / eV | 4.027 |
| f(S1) SA-CASSCF | 6.53e-07 |
| f(S2) SA-CASSCF | 1.107432719 |
| E(S1) SC-NEVPT2 / eV | 3.53 |
| E(S2) SC-NEVPT2 / eV | 3.725 |
| E(T1) SC-NEVPT2 / eV | 3.046 |
| E(T2) SC-NEVPT2 / eV | 3.248 |
| f(S1) SC-NEVPT2 | 5.13e-07 |
| f(S2) SC-NEVPT2 | 0.830214743 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AMNIFL |
| SMILES | Nc1ccc2c(Cc3cc(ccc23)N(=O)=O)c1 |
| InChI | InChI=1S/C13H10N2O2/c14-10-1-3-12-8(6-10)5-9-7-11(15(16)17)2-4-13(9)12/h1-4,6-7H,5,14H2 |
| Molecular Formula | C13 H10 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AMNIFL&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* |