Published April 29, 2026
| Version v1.0
Dataset
Open
NORMIR
Description
Excited state energies, ORCA output file and optimised ground state geometry of NORMIR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(9.5 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:ef5f81708e5792dc27143f7d9d115e6d
|
9.5 MB | Download |
|
md5:55c43286afa61206774c19c810ae33ce
|
941 Bytes | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536809009258 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.167 |
| E(S2) SA-CASSCF / eV | 4.138 |
| E(T1) SA-CASSCF / eV | 2.993 |
| E(T2) SA-CASSCF / eV | 3.783 |
| f(S1) SA-CASSCF | 0.104854153 |
| f(S2) SA-CASSCF | 0.104618677 |
| E(S1) SC-NEVPT2 / eV | 4.015 |
| E(S2) SC-NEVPT2 / eV | 4.524 |
| E(T1) SC-NEVPT2 / eV | 3.881 |
| E(T2) SC-NEVPT2 / eV | 4.24 |
| f(S1) SC-NEVPT2 | 0.132919465 |
| f(S2) SC-NEVPT2 | 0.11436287 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NORMIR |
| SMILES | Nc1ccn+ (CC(=O)O- )cc1 |
| InChI | InChI=1S/C7H8N2O2/c8-6-1-3-9(4-2-6)5-7(10)11/h1-4,8H,5H2,(H,10,11) |
| Molecular Formula | C7 H8 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NORMIR&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* |