Published April 29, 2026
| Version v1.0
Dataset
Open
SAGLAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of SAGLAO. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja048079l (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.558 |
| E(S2) SA-CASSCF / eV | 5.629 |
| E(T1) SA-CASSCF / eV | 4.779 |
| E(T2) SA-CASSCF / eV | 5.037 |
| f(S1) SA-CASSCF | 0.001781367 |
| f(S2) SA-CASSCF | 0.050214124 |
| E(S1) SC-NEVPT2 / eV | 5.835 |
| E(S2) SC-NEVPT2 / eV | 5.838 |
| E(T1) SC-NEVPT2 / eV | 5.199 |
| E(T2) SC-NEVPT2 / eV | 5.486 |
| f(S1) SC-NEVPT2 | 0.001871181 |
| f(S2) SC-NEVPT2 | 0.052050722 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SAGLAO |
| SMILES | CC1CCCP1(=S)c1ccccc1P1(=S)CCCC1C |
| InChI | InChI=1S/C16H24P2S2/c1-13-7-5-11-17(13,19)15-9-3-4-10-16(15)18(20)12-6-8-14(18)2/h3-4,9-10,13-14H,5-8,11-12H2,1-2H3 |
| Molecular Formula | C16 H24 P2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SAGLAO&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* |