Published April 29, 2026
| Version v1.0
Dataset
Open
NATGOF
Description
Excited state energies, ORCA output file and optimised ground state geometry of NATGOF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536805021215 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.909 |
| E(S2) SA-CASSCF / eV | 7.152 |
| E(T1) SA-CASSCF / eV | 4.403 |
| E(T2) SA-CASSCF / eV | 4.675 |
| f(S1) SA-CASSCF | 0.006550856 |
| f(S2) SA-CASSCF | 0.007422363 |
| E(S1) SC-NEVPT2 / eV | 4.479 |
| E(S2) SC-NEVPT2 / eV | 5.512 |
| E(T1) SC-NEVPT2 / eV | 4.109 |
| E(T2) SC-NEVPT2 / eV | 4.445 |
| f(S1) SC-NEVPT2 | 0.006111007 |
| f(S2) SC-NEVPT2 | 0.004648052 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NATGOF |
| SMILES | CNH+ (C)C(c1ccccc1)c1ccccc1C(=O)O- |
| InChI | InChI=1S/C16H17NO2/c1-17(2)15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)16(18)19/h3-11,15H,1-2H3,(H,18,19) |
| Molecular Formula | C16 H17 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NATGOF&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* |