Published April 29, 2026
| Version v1.0
Dataset
Open
LIYTOC01
Description
Excited state energies, ORCA output file and optimised ground state geometry of LIYTOC01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270100003929 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.968 |
| E(S2) SA-CASSCF / eV | 7.093 |
| E(T1) SA-CASSCF / eV | 6.704 |
| E(T2) SA-CASSCF / eV | 6.735 |
| f(S1) SA-CASSCF | 0.081560683 |
| f(S2) SA-CASSCF | 0.208584231 |
| E(S1) SC-NEVPT2 / eV | 8.328 |
| E(S2) SC-NEVPT2 / eV | 8.408 |
| E(T1) SC-NEVPT2 / eV | 8.096 |
| E(T2) SC-NEVPT2 / eV | 8.149 |
| f(S1) SC-NEVPT2 | 0.097484434 |
| f(S2) SC-NEVPT2 | 0.247278547 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LIYTOC01 |
| SMILES | OP(O)(=O)C1(NH2+ CCC1)P(O)(=O)O- |
| InChI | InChI=1S/C4H11NO6P2/c6-12(7,8)4(13(9,10)11)2-1-3-5-4/h5H,1-3H2,(H2,6,7,8)(H2,9,10,11) |
| Molecular Formula | C4 H11 N1 O6 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LIYTOC01&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* |