Published April 29, 2026
| Version v1.0
Dataset
Open
LAGPIT
Description
Excited state energies, ORCA output file and optimised ground state geometry of LAGPIT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(32.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc89w5l (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.809 |
| E(S2) SA-CASSCF / eV | 5.688 |
| E(T1) SA-CASSCF / eV | 3.138 |
| E(T2) SA-CASSCF / eV | 3.453 |
| f(S1) SA-CASSCF | 0.000212992 |
| f(S2) SA-CASSCF | 1.976105911 |
| E(S1) SC-NEVPT2 / eV | 3.666 |
| E(S2) SC-NEVPT2 / eV | 3.707 |
| E(T1) SC-NEVPT2 / eV | 2.601 |
| E(T2) SC-NEVPT2 / eV | 3.418 |
| f(S1) SC-NEVPT2 | 0.000204971 |
| f(S2) SC-NEVPT2 | 1.288013496 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LAGPIT |
| SMILES | CC(C=O)=CC(C)=CC(C)=Cc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C16H17NO3/c1-12(9-14(3)11-18)8-13(2)10-15-4-6-16(7-5-15)17(19)20/h4-11H,1-3H3 |
| Molecular Formula | C16 H17 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LAGPIT&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* |