Published April 29, 2026
| Version v1.0
Dataset
Open
SAXTUG
Description
Excited state energies, ORCA output file and optimised ground state geometry of SAXTUG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(48.0 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.99 |
| E(S2) SA-CASSCF / eV | 4.232 |
| E(T1) SA-CASSCF / eV | 3.897 |
| E(T2) SA-CASSCF / eV | 4.069 |
| f(S1) SA-CASSCF | 0.019081392 |
| f(S2) SA-CASSCF | 0.055898894 |
| E(S1) SC-NEVPT2 / eV | 3.703 |
| E(S2) SC-NEVPT2 / eV | 3.852 |
| E(T1) SC-NEVPT2 / eV | 3.622 |
| E(T2) SC-NEVPT2 / eV | 3.748 |
| f(S1) SC-NEVPT2 | 0.017707274 |
| f(S2) SC-NEVPT2 | 0.0508879 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SAXTUG |
| SMILES | CP(C)C=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C21H22P2/c1-22(2)18-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3 |
| Molecular Formula | C21 H22 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SAXTUG&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* |