Published April 29, 2026
| Version v1.0
Dataset
Open
ISOTEP
Description
Excited state energies, ORCA output file and optimised ground state geometry of ISOTEP. Full dataset available here: BenchmarkSet1500.csv.
Files
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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 | 6.091 |
| E(S2) SA-CASSCF / eV | 8.109 |
| E(T1) SA-CASSCF / eV | 5.769 |
| E(T2) SA-CASSCF / eV | 6.523 |
| f(S1) SA-CASSCF | 0.001474436 |
| f(S2) SA-CASSCF | 0.058782612 |
| E(S1) SC-NEVPT2 / eV | 5.946 |
| E(S2) SC-NEVPT2 / eV | 8.119 |
| E(T1) SC-NEVPT2 / eV | 5.652 |
| E(T2) SC-NEVPT2 / eV | 6.771 |
| f(S1) SC-NEVPT2 | 0.001439169 |
| f(S2) SC-NEVPT2 | 0.058854968 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ISOTEP |
| SMILES | NH3+ CCC(C(O)=O)P(O)(=O)O- |
| InChI | InChI=1S/C4H10NO5P/c5-2-1-3(4(6)7)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=ISOTEP&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* |