Published April 29, 2026
| Version v1.0
Dataset
Open
XURBOC
Description
Excited state energies, ORCA output file and optimised ground state geometry of XURBOC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(68.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo901142f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.801 |
| E(S2) SA-CASSCF / eV | 5.451 |
| E(T1) SA-CASSCF / eV | 2.206 |
| E(T2) SA-CASSCF / eV | 4.296 |
| f(S1) SA-CASSCF | 1.436887543 |
| f(S2) SA-CASSCF | 0.127303274 |
| E(S1) SC-NEVPT2 / eV | 2.715 |
| E(S2) SC-NEVPT2 / eV | 4.657 |
| E(T1) SC-NEVPT2 / eV | 1.923 |
| E(T2) SC-NEVPT2 / eV | 4.066 |
| f(S1) SC-NEVPT2 | 0.812682478 |
| f(S2) SC-NEVPT2 | 0.108766935 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XURBOC |
| SMILES | CC(C)(C)C1=CC(=CC=C2C(=O)ON=C2c2ccccc2)C=C(O1)C(C)(C)C |
| InChI | InChI=1S/C24H27NO3/c1-23(2,3)19-14-16(15-20(27-19)24(4,5)6)12-13-18-21(25-28-22(18)26)17-10-8-7-9-11-17/h7-15H,1-6H3 |
| Molecular Formula | C24 H27 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XURBOC&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* |