Published April 29, 2026
| Version v1.0
Dataset
Open
ICIWIB
Description
Excited state energies, ORCA output file and optimised ground state geometry of ICIWIB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(187.5 MB)
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md5:fdbe8c9b0975e376c868f4a3fcfea0c3
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.200504396 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.29 |
| E(S2) SA-CASSCF / eV | 2.422 |
| E(T1) SA-CASSCF / eV | 2.123 |
| E(T2) SA-CASSCF / eV | 2.369 |
| f(S1) SA-CASSCF | 0.003327437 |
| f(S2) SA-CASSCF | 0.002732724 |
| E(S1) SC-NEVPT2 / eV | 2.97 |
| E(S2) SC-NEVPT2 / eV | 3.269 |
| E(T1) SC-NEVPT2 / eV | 2.848 |
| E(T2) SC-NEVPT2 / eV | 3.19 |
| f(S1) SC-NEVPT2 | 0.004315437 |
| f(S2) SC-NEVPT2 | 0.003687884 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ICIWIB |
| SMILES | CC(C)N(C(C)C)P1(=C=P(N(C(C)C)C(C)C)(N(C(C)C)C(C)C)C(=N1)c1ccccc1)N(C(C)C)C(C)C |
| InChI | InChI=1S/C32H61N5P2/c1-23(2)34(24(3)4)38(35(25(5)6)26(7)8)22-39(36(27(9)10)28(11)12,37(29(13)14)30(15)16)33-32(38)31-20-18-17-19-21-31/h17-21,23-30H,1-16H3 |
| Molecular Formula | C32 H61 N5 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ICIWIB&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* |