Published April 29, 2026
| Version v1.0
Dataset
Open
HICRUI
Description
Excited state energies, ORCA output file and optimised ground state geometry of HICRUI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(11.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg3014392 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.738 |
| E(S2) SA-CASSCF / eV | 9.997 |
| E(T1) SA-CASSCF / eV | 5.397 |
| E(T2) SA-CASSCF / eV | 6.478 |
| f(S1) SA-CASSCF | 0.002616758 |
| f(S2) SA-CASSCF | 0.119072443 |
| E(S1) SC-NEVPT2 / eV | 5.705 |
| E(S2) SC-NEVPT2 / eV | 8.679 |
| E(T1) SC-NEVPT2 / eV | 5.418 |
| E(T2) SC-NEVPT2 / eV | 6.57 |
| f(S1) SC-NEVPT2 | 0.002601619 |
| f(S2) SC-NEVPT2 | 0.103375033 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HICRUI |
| SMILES | NH3+ C1CCC(CC1)C(=O)O- |
| InChI | InChI=1S/C7H13NO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10) |
| Molecular Formula | C7 H13 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HICRUI&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* |