Published April 29, 2026
| Version v1.0
Dataset
Open
NTRTAC01
Description
Excited state energies, ORCA output file and optimised ground state geometry of NTRTAC01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(12.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S010827019400017X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.338 |
| E(S2) SA-CASSCF / eV | 6.372 |
| E(T1) SA-CASSCF / eV | 5.989 |
| E(T2) SA-CASSCF / eV | 6.016 |
| f(S1) SA-CASSCF | 0.000792973 |
| f(S2) SA-CASSCF | 0.000690937 |
| E(S1) SC-NEVPT2 / eV | 6.028 |
| E(S2) SC-NEVPT2 / eV | 6.095 |
| E(T1) SC-NEVPT2 / eV | 5.716 |
| E(T2) SC-NEVPT2 / eV | 5.787 |
| f(S1) SC-NEVPT2 | 0.0007626 |
| f(S2) SC-NEVPT2 | 0.000653561 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NTRTAC01 |
| SMILES | OC(=O)CNH+ (CC(O)=O)CC(=O)O- |
| InChI | InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13) |
| Molecular Formula | C6 H9 N1 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NTRTAC01&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* |