Published April 29, 2026
| Version v1.0
Dataset
Open
NAWCET
Description
Excited state energies, ORCA output file and optimised ground state geometry of NAWCET. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/zkri.1997.212.s1.71 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.835 |
| E(S2) SA-CASSCF / eV | 4.142 |
| E(T1) SA-CASSCF / eV | 3.689 |
| E(T2) SA-CASSCF / eV | 4.067 |
| f(S1) SA-CASSCF | 0.02083026 |
| f(S2) SA-CASSCF | 0.01187159 |
| E(S1) SC-NEVPT2 / eV | 3.708 |
| E(S2) SC-NEVPT2 / eV | 3.743 |
| E(T1) SC-NEVPT2 / eV | 3.64 |
| E(T2) SC-NEVPT2 / eV | 3.669 |
| f(S1) SC-NEVPT2 | 0.020330927 |
| f(S2) SC-NEVPT2 | 0.010629292 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NAWCET |
| SMILES | CC(P(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1c1ccccc1 |
| InChI | InChI=1S/C38H32P2/c1-31(39(33-21-9-3-10-22-33)34-23-11-4-12-24-34)40(35-25-13-5-14-26-35,36-27-15-6-16-28-36)38-30-18-17-29-37(38)32-19-7-2-8-20-32/h2-30H,1H3 |
| Molecular Formula | C38 H32 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NAWCET&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* |