Published April 29, 2026
| Version v1.0
Dataset
Open
HATXOP
Description
Excited state energies, ORCA output file and optimised ground state geometry of HATXOP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270193006146 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.465 |
| E(S2) SA-CASSCF / eV | 5.11 |
| E(T1) SA-CASSCF / eV | 4.25 |
| E(T2) SA-CASSCF / eV | 4.479 |
| f(S1) SA-CASSCF | 0.162498628 |
| f(S2) SA-CASSCF | 0.033197529 |
| E(S1) SC-NEVPT2 / eV | 3.365 |
| E(S2) SC-NEVPT2 / eV | 3.527 |
| E(T1) SC-NEVPT2 / eV | 3.325 |
| E(T2) SC-NEVPT2 / eV | 4.008 |
| f(S1) SC-NEVPT2 | 0.122447589 |
| f(S2) SC-NEVPT2 | 0.022916669 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HATXOP |
| SMILES | CN(C)c1ccccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C26H25N2P/c1-28(2)26-21-13-12-20-25(26)27-29(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-21H,1-2H3 |
| Molecular Formula | C26 H25 N2 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HATXOP&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* |