Published April 29, 2026
| Version v1.0
Dataset
Open
DIGDIG01
Description
Excited state energies, ORCA output file and optimised ground state geometry of DIGDIG01. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm0489385 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.978 |
| E(S2) SA-CASSCF / eV | 6.043 |
| E(T1) SA-CASSCF / eV | 5.421 |
| E(T2) SA-CASSCF / eV | 5.467 |
| f(S1) SA-CASSCF | 0.002161418 |
| f(S2) SA-CASSCF | 0.002237066 |
| E(S1) SC-NEVPT2 / eV | 5.689 |
| E(S2) SC-NEVPT2 / eV | 5.81 |
| E(T1) SC-NEVPT2 / eV | 5.383 |
| E(T2) SC-NEVPT2 / eV | 5.488 |
| f(S1) SC-NEVPT2 | 0.002056907 |
| f(S2) SC-NEVPT2 | 0.002150852 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DIGDIG01 |
| SMILES | OC(=O)CCNH+ (CCC(O)=O)CCC(=O)O- |
| InChI | InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16) |
| Molecular Formula | C9 H15 N1 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DIGDIG01&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* |