Published April 29, 2026
| Version v1.0
Dataset
Open
CUTLOS
Description
Excited state energies, ORCA output file and optimised ground state geometry of CUTLOS. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4020(99)00768-1 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.409 |
| E(S2) SA-CASSCF / eV | 2.767 |
| E(T1) SA-CASSCF / eV | 2.252 |
| E(T2) SA-CASSCF / eV | 2.466 |
| f(S1) SA-CASSCF | 0.021502066 |
| f(S2) SA-CASSCF | 0.196290152 |
| E(S1) SC-NEVPT2 / eV | 2.74 |
| E(S2) SC-NEVPT2 / eV | 2.999 |
| E(T1) SC-NEVPT2 / eV | 2.636 |
| E(T2) SC-NEVPT2 / eV | 2.862 |
| f(S1) SC-NEVPT2 | 0.024452171 |
| f(S2) SC-NEVPT2 | 0.212739673 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CUTLOS |
| SMILES | CSi (C)(C)C(Si (C)(C)C)P1(=S)N=C(N=C1c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C21H29N2PSSi2/c1-26(2,3)21(27(4,5)6)24(25)20(18-15-11-8-12-16-18)22-19(23-24)17-13-9-7-10-14-17/h7-16,21H,1-6H3 |
| Molecular Formula | C21 H29 N2 P1 S1 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CUTLOS&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* |