Published April 29, 2026
| Version v1.0
Dataset
Open
RIKPIK
Description
Excited state energies, ORCA output file and optimised ground state geometry of RIKPIK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4039(97)00618-7 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.643 |
| E(S2) SA-CASSCF / eV | 5.294 |
| E(T1) SA-CASSCF / eV | 4.023 |
| E(T2) SA-CASSCF / eV | 4.343 |
| f(S1) SA-CASSCF | 0.002692033 |
| f(S2) SA-CASSCF | 0.002365175 |
| E(S1) SC-NEVPT2 / eV | 3.898 |
| E(S2) SC-NEVPT2 / eV | 4.574 |
| E(T1) SC-NEVPT2 / eV | 3.841 |
| E(T2) SC-NEVPT2 / eV | 4.05 |
| f(S1) SC-NEVPT2 | 0.002651754 |
| f(S2) SC-NEVPT2 | 0.001741726 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RIKPIK |
| SMILES | COC(=O)C1=C(C(=O)OC)C(N(C)C)(C(=O)OC)C(=O)N(C)C1=O |
| InChI | InChI=1S/C14H18N2O8/c1-15(2)14(13(21)24-6)8(11(19)23-5)7(10(18)22-4)9(17)16(3)12(14)20/h1-6H3 |
| Molecular Formula | C14 H18 N2 O8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RIKPIK&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* |