Published April 29, 2026
| Version v1.0
Dataset
Open
IQAVUT
Description
Excited state energies, ORCA output file and optimised ground state geometry of IQAVUT. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.6b00220 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.032 |
| E(S2) SA-CASSCF / eV | 7.33 |
| E(T1) SA-CASSCF / eV | 4.049 |
| E(T2) SA-CASSCF / eV | 4.661 |
| f(S1) SA-CASSCF | 0.061874715 |
| f(S2) SA-CASSCF | 0.024473722 |
| E(S1) SC-NEVPT2 / eV | 5.33 |
| E(S2) SC-NEVPT2 / eV | 6.311 |
| E(T1) SC-NEVPT2 / eV | 4.552 |
| E(T2) SC-NEVPT2 / eV | 4.579 |
| f(S1) SC-NEVPT2 | 0.065541337 |
| f(S2) SC-NEVPT2 | 0.021071171 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IQAVUT |
| SMILES | OP(O)(=O)Cc1ccnH+ c(c1)P(O)(=O)O- |
| InChI | InChI=1S/C6H9NO6P2/c8-14(9,10)4-5-1-2-7-6(3-5)15(11,12)13/h1-3H,4H2,(H2,8,9,10)(H2,11,12,13) |
| Molecular Formula | C6 H9 N1 O6 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IQAVUT&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* |