Published April 29, 2026
| Version v1.0
Dataset
Open
BUTDIF
Description
Excited state energies, ORCA output file and optimised ground state geometry of BUTDIF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2053229615014308 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.719 |
| E(S2) SA-CASSCF / eV | 2.801 |
| E(T1) SA-CASSCF / eV | 2.52 |
| E(T2) SA-CASSCF / eV | 2.67 |
| f(S1) SA-CASSCF | 0.044087435 |
| f(S2) SA-CASSCF | 0.117084101 |
| E(S1) SC-NEVPT2 / eV | 3.433 |
| E(S2) SC-NEVPT2 / eV | 3.481 |
| E(T1) SC-NEVPT2 / eV | 3.264 |
| E(T2) SC-NEVPT2 / eV | 3.444 |
| f(S1) SC-NEVPT2 | 0.0556704 |
| f(S2) SC-NEVPT2 | 0.145498898 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BUTDIF |
| SMILES | CCNH+ (CC)c1ccc(CC- 2C(=O)OC(C)(C)OC2=O)cc1 |
| InChI | InChI=1S/C17H22NO4/c1-5-18(6-2)13-9-7-12(8-10-13)11-14-15(19)21-17(3,4)22-16(14)20/h7-10H,5-6,11H2,1-4H3/q-1/p+1 |
| Molecular Formula | C17 H23 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BUTDIF&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* |