Published April 29, 2026
| Version v1.0
Dataset
Open
NEMLIA
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEMLIA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:64a5b39bbe430a89ad6669a4d8c55f87
|
30.6 MB | Download |
|
md5:1c8c20c679f10e7a9d961e686556b0b7
|
1.7 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1524/ncrs.2001.216.14.247 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.582 |
| E(S2) SA-CASSCF / eV | 4.953 |
| E(T1) SA-CASSCF / eV | 4.019 |
| E(T2) SA-CASSCF / eV | 4.175 |
| f(S1) SA-CASSCF | 5.6e-08 |
| f(S2) SA-CASSCF | 1.094163635 |
| E(S1) SC-NEVPT2 / eV | 3.575 |
| E(S2) SC-NEVPT2 / eV | 4.078 |
| E(T1) SC-NEVPT2 / eV | 3.282 |
| E(T2) SC-NEVPT2 / eV | 3.432 |
| f(S1) SC-NEVPT2 | 4.4e-08 |
| f(S2) SC-NEVPT2 | 0.900972748 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEMLIA |
| SMILES | COc1cc(ccc1O)C=NNc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C14H13N3O4/c1-21-14-8-10(2-7-13(14)18)9-15-16-11-3-5-12(6-4-11)17(19)20/h2-9,16,18H,1H3 |
| Molecular Formula | C14 H13 N3 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEMLIA&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* |