Published April 29, 2026
| Version v1.0
Dataset
Open
EPANUF
Description
Excited state energies, ORCA output file and optimised ground state geometry of EPANUF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(11.2 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.958 |
| E(S2) SA-CASSCF / eV | 9.294 |
| E(T1) SA-CASSCF / eV | 5.702 |
| E(T2) SA-CASSCF / eV | 6.254 |
| f(S1) SA-CASSCF | 0.001010331 |
| f(S2) SA-CASSCF | 0.309968812 |
| E(S1) SC-NEVPT2 / eV | 5.97 |
| E(S2) SC-NEVPT2 / eV | 8.598 |
| E(T1) SC-NEVPT2 / eV | 5.704 |
| E(T2) SC-NEVPT2 / eV | 6.438 |
| f(S1) SC-NEVPT2 | 0.001012303 |
| f(S2) SC-NEVPT2 | 0.286757769 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EPANUF |
| SMILES | OCCCNH2+ CCC(=O)O- |
| InChI | InChI=1S/C6H13NO3/c8-5-1-3-7-4-2-6(9)10/h7-8H,1-5H2,(H,9,10) |
| Molecular Formula | C6 H13 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EPANUF&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* |