Published April 29, 2026
| Version v1.0
Dataset
Open
RAVZUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of RAVZUK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja051528c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 7.812 |
| E(S2) SA-CASSCF / eV | 7.886 |
| E(T1) SA-CASSCF / eV | 4.814 |
| E(T2) SA-CASSCF / eV | 5.486 |
| f(S1) SA-CASSCF | 0.44425203 |
| f(S2) SA-CASSCF | 0.531961301 |
| E(S1) SC-NEVPT2 / eV | 5.999 |
| E(S2) SC-NEVPT2 / eV | 6.576 |
| E(T1) SC-NEVPT2 / eV | 5.085 |
| E(T2) SC-NEVPT2 / eV | 5.114 |
| f(S1) SC-NEVPT2 | 0.373983212 |
| f(S2) SC-NEVPT2 | 0.404652454 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RAVZUK |
| SMILES | NH3+ C(CC1=CNC=N1)C(=O)NC(CCC(O)=O)C(=O)O- |
| InChI | InChI=1S/C11H16N4O5/c12-7(3-6-4-13-5-14-6)10(18)15-8(11(19)20)1-2-9(16)17/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,17)(H,19,20) |
| Molecular Formula | C11 H16 N4 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RAVZUK&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* |