Published April 29, 2026
| Version v1.0
Dataset
Open
KODCAI
Description
Excited state energies, ORCA output file and optimised ground state geometry of KODCAI. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.ica.2007.02.028 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.991 |
| E(S2) SA-CASSCF / eV | 5.891 |
| E(T1) SA-CASSCF / eV | 4.454 |
| E(T2) SA-CASSCF / eV | 4.528 |
| f(S1) SA-CASSCF | 0.059450706 |
| f(S2) SA-CASSCF | 0.006240538 |
| E(S1) SC-NEVPT2 / eV | 3.819 |
| E(S2) SC-NEVPT2 / eV | 3.972 |
| E(T1) SC-NEVPT2 / eV | 3.922 |
| E(T2) SC-NEVPT2 / eV | 4.102 |
| f(S1) SC-NEVPT2 | 0.045496345 |
| f(S2) SC-NEVPT2 | 0.004208183 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KODCAI |
| SMILES | N#CC(=P(Nc1ccccc1)(c1ccccc1)c1ccccc1)P(=Nc1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C38H31N3P2/c39-31-38(42(34-23-11-3-12-24-34,35-25-13-4-14-26-35)40-32-19-7-1-8-20-32)43(36-27-15-5-16-28-36,37-29-17-6-18-30-37)41-33-21-9-2-10-22-33/h1-30,40H |
| Molecular Formula | C38 H31 N3 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KODCAI&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* |