Published April 29, 2026
| Version v1.0
Dataset
Open
NAXBUL
Description
Excited state energies, ORCA output file and optimised ground state geometry of NAXBUL. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol301268j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.793 |
| E(S2) SA-CASSCF / eV | 6.92 |
| E(T1) SA-CASSCF / eV | 4.595 |
| E(T2) SA-CASSCF / eV | 4.598 |
| f(S1) SA-CASSCF | 0.122512615 |
| f(S2) SA-CASSCF | 0.016670322 |
| E(S1) SC-NEVPT2 / eV | 4.006 |
| E(S2) SC-NEVPT2 / eV | 4.514 |
| E(T1) SC-NEVPT2 / eV | 4.124 |
| E(T2) SC-NEVPT2 / eV | 4.333 |
| f(S1) SC-NEVPT2 | 0.072252716 |
| f(S2) SC-NEVPT2 | 0.010874391 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NAXBUL |
| SMILES | COC(=O)C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C23H21O4P/c1-26-22(24)21(23(25)27-2)28(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2H3 |
| Molecular Formula | C23 H21 O4 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NAXBUL&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* |