Published April 29, 2026
| Version v1.0
Dataset
Open
PABMIP
Description
Excited state energies, ORCA output file and optimised ground state geometry of PABMIP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja020168f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.667 |
| E(S2) SA-CASSCF / eV | 4.09 |
| E(T1) SA-CASSCF / eV | 1.888 |
| E(T2) SA-CASSCF / eV | 3.478 |
| f(S1) SA-CASSCF | 1.391061614 |
| f(S2) SA-CASSCF | 0.015067982 |
| E(S1) SC-NEVPT2 / eV | 2.367 |
| E(S2) SC-NEVPT2 / eV | 3.639 |
| E(T1) SC-NEVPT2 / eV | 1.887 |
| E(T2) SC-NEVPT2 / eV | 3.405 |
| f(S1) SC-NEVPT2 | 0.898119121 |
| f(S2) SC-NEVPT2 | 0.013408335 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PABMIP |
| SMILES | CCCN1C(=CC(=CC=C2C(=O)N(C(C)C)C(=O)C(=C2CCC)C#N)C=C1C(C)C)C(C)C |
| InChI | InChI=1S/C28H39N3O2/c1-9-11-22-23(27(32)31(20(7)8)28(33)24(22)17-29)13-12-21-15-25(18(3)4)30(14-10-2)26(16-21)19(5)6/h12-13,15-16,18-20H,9-11,14H2,1-8H3 |
| Molecular Formula | C28 H39 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PABMIP&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* |