Published April 29, 2026
| Version v1.0
Dataset
Open
ISOTAL
Description
Excited state energies, ORCA output file and optimised ground state geometry of ISOTAL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(11.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2003.10.010 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.943 |
| E(S2) SA-CASSCF / eV | 6.91 |
| E(T1) SA-CASSCF / eV | 5.679 |
| E(T2) SA-CASSCF / eV | 6.289 |
| f(S1) SA-CASSCF | 0.000467166 |
| f(S2) SA-CASSCF | 0.064226758 |
| E(S1) SC-NEVPT2 / eV | 6.185 |
| E(S2) SC-NEVPT2 / eV | 6.411 |
| E(T1) SC-NEVPT2 / eV | 6.143 |
| E(T2) SC-NEVPT2 / eV | 6.174 |
| f(S1) SC-NEVPT2 | 0.000504 |
| f(S2) SC-NEVPT2 | 0.057485895 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ISOTAL |
| SMILES | NH3+ C(CC(O)=O)CP(O)(=O)O- |
| InChI | InChI=1S/C4H10NO5P/c5-3(1-4(6)7)2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10) |
| Molecular Formula | C4 H10 N1 O5 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ISOTAL&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* |