Published April 29, 2026
| Version v1.0
Dataset
Open
ANISAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of ANISAC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(9.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0365110X65000725 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.784 |
| E(S2) SA-CASSCF / eV | 6.101 |
| E(T1) SA-CASSCF / eV | 4.462 |
| E(T2) SA-CASSCF / eV | 5.251 |
| f(S1) SA-CASSCF | 0.019728982 |
| f(S2) SA-CASSCF | 0.00310166 |
| E(S1) SC-NEVPT2 / eV | 5.344 |
| E(S2) SC-NEVPT2 / eV | 5.828 |
| E(T1) SC-NEVPT2 / eV | 4.363 |
| E(T2) SC-NEVPT2 / eV | 4.965 |
| f(S1) SC-NEVPT2 | 0.018225248 |
| f(S2) SC-NEVPT2 | 0.002962591 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ANISAC |
| SMILES | NH3+ c1cccc(c1)S(=O)(=O)O- |
| InChI | InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) |
| Molecular Formula | C6 H7 N1 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ANISAC&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* |