Published April 29, 2026
| Version v1.0
Dataset
Open
ROYVIM
Description
Excited state energies, ORCA output file and optimised ground state geometry of ROYVIM. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.jpha.2013.10.001 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.354 |
| E(S2) SA-CASSCF / eV | 5.175 |
| E(T1) SA-CASSCF / eV | 2.326 |
| E(T2) SA-CASSCF / eV | 3.289 |
| f(S1) SA-CASSCF | 1.8e-05 |
| f(S2) SA-CASSCF | 0.974122766 |
| E(S1) SC-NEVPT2 / eV | 4.058 |
| E(S2) SC-NEVPT2 / eV | 4.283 |
| E(T1) SC-NEVPT2 / eV | 2.792 |
| E(T2) SC-NEVPT2 / eV | 3.986 |
| f(S1) SC-NEVPT2 | 2.18e-05 |
| f(S2) SC-NEVPT2 | 0.806270469 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ROYVIM |
| SMILES | COC(=O)C(Cc1cccc(c1)C#N)C(C)NC(=O)c1ccc(cc1)c1ccn+ (O- )cc1 |
| InChI | InChI=1S/C25H23N3O4/c1-17(23(25(30)32-2)15-18-4-3-5-19(14-18)16-26)27-24(29)22-8-6-20(7-9-22)21-10-12-28(31)13-11-21/h3-14,17,23H,15H2,1-2H3,(H,27,29) |
| Molecular Formula | C25 H23 N3 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ROYVIM&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* |