Published April 29, 2026
| Version v1.0
Dataset
Open
TOFKEE
Description
Excited state energies, ORCA output file and optimised ground state geometry of TOFKEE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(9.8 MB)
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|---|---|---|
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md5:749e18be628b764a1d2fec361460585b
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990 Bytes | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/hc.520060508 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.553 |
| E(S2) SA-CASSCF / eV | 7.214 |
| E(T1) SA-CASSCF / eV | 5.65 |
| E(T2) SA-CASSCF / eV | 6.663 |
| f(S1) SA-CASSCF | 0.063902738 |
| f(S2) SA-CASSCF | 0.434322093 |
| E(S1) SC-NEVPT2 / eV | 6.64 |
| E(S2) SC-NEVPT2 / eV | 6.699 |
| E(T1) SC-NEVPT2 / eV | 5.269 |
| E(T2) SC-NEVPT2 / eV | 6.954 |
| f(S1) SC-NEVPT2 | 0.065326167 |
| f(S2) SC-NEVPT2 | 0.399768825 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TOFKEE |
| SMILES | CC(NC(N)=NH2+ )P(O)(=O)O- |
| InChI | InChI=1S/C3H10N3O3P/c1-2(6-3(4)5)10(7,8)9/h2H,1H3,(H4,4,5,6)(H2,7,8,9) |
| Molecular Formula | C3 H10 N3 O3 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TOFKEE&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* |