Published April 29, 2026
| Version v1.0
Dataset
Open
FENTOH
Description
Excited state energies, ORCA output file and optimised ground state geometry of FENTOH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(8.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:7dba21adbb3c55c1117d2fb8f125411b
|
8.8 MB | Download |
|
md5:b7f4395ee61d7da1e83e65722bea430b
|
941 Bytes | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1007/BF00748517 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.147 |
| E(S2) SA-CASSCF / eV | 6.649 |
| E(T1) SA-CASSCF / eV | 5.794 |
| E(T2) SA-CASSCF / eV | 6.301 |
| f(S1) SA-CASSCF | 0.000751278 |
| f(S2) SA-CASSCF | 0.00055668 |
| E(S1) SC-NEVPT2 / eV | 5.903 |
| E(S2) SC-NEVPT2 / eV | 6.297 |
| E(T1) SC-NEVPT2 / eV | 5.592 |
| E(T2) SC-NEVPT2 / eV | 5.989 |
| f(S1) SC-NEVPT2 | 0.000721542 |
| f(S2) SC-NEVPT2 | 0.000527171 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FENTOH |
| SMILES | CNH+ (CC(O)=O)CC(=O)O- |
| InChI | InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10) |
| Molecular Formula | C5 H9 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FENTOH&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* |