Published April 29, 2026
| Version v1.0
Dataset
Open
BACTAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of BACTAD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5DT03915K (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.677 |
| E(S2) SA-CASSCF / eV | 3.767 |
| E(T1) SA-CASSCF / eV | 3.394 |
| E(T2) SA-CASSCF / eV | 3.633 |
| f(S1) SA-CASSCF | 0.019104064 |
| f(S2) SA-CASSCF | 0.011064001 |
| E(S1) SC-NEVPT2 / eV | 4.309 |
| E(S2) SC-NEVPT2 / eV | 4.406 |
| E(T1) SC-NEVPT2 / eV | 3.985 |
| E(T2) SC-NEVPT2 / eV | 4.214 |
| f(S1) SC-NEVPT2 | 0.02238541 |
| f(S2) SC-NEVPT2 | 0.01294159 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BACTAD |
| SMILES | c1ccc(cc1)P(c1ccccc1)C1=CC2=P(P- P+ (c3ccccc3)(c3ccccc3)C2=C1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C41H32P4/c1-7-19-33(20-8-1)43(34-21-9-2-10-22-34)35-31-40-41(32-35)45(38-27-15-5-16-28-38,39-29-17-6-18-30-39)42-44(40,36-23-11-3-12-24-36)37-25-13-4-14-26-37/h1-32H |
| Molecular Formula | C41 H32 P4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BACTAD&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* |