Published April 29, 2026
| Version v1.0
Dataset
Open
BUXMIR
Description
Excited state energies, ORCA output file and optimised ground state geometry of BUXMIR. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2010.07.027 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.455 |
| E(S2) SA-CASSCF / eV | 7.079 |
| E(T1) SA-CASSCF / eV | 4.583 |
| E(T2) SA-CASSCF / eV | 4.632 |
| f(S1) SA-CASSCF | 0.396118292 |
| f(S2) SA-CASSCF | 0.018214598 |
| E(S1) SC-NEVPT2 / eV | 4.224 |
| E(S2) SC-NEVPT2 / eV | 4.371 |
| E(T1) SC-NEVPT2 / eV | 3.851 |
| E(T2) SC-NEVPT2 / eV | 4.046 |
| f(S1) SC-NEVPT2 | 0.259221525 |
| f(S2) SC-NEVPT2 | 0.011247776 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BUXMIR |
| SMILES | COC(=O)C1C(C(=O)N(C2CCCCC2)C1=O)C1(C(=O)OC)C(=O)N(C2CCCCC2)C(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C42H45N2O8P/c1-51-39(48)33-34(37(46)43(36(33)45)28-18-8-3-9-19-28)42(41(50)52-2)35(38(47)44(40(42)49)29-20-10-4-11-21-29)53(30-22-12-5-13-23-30,31-24-14-6-15-25-31)32-26-16-7-17-27-32/h5-7,12-17,22-29,33-34H,3-4,8-11,18-21H2,1-2H3 |
| Molecular Formula | C42 H45 N2 O8 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BUXMIR&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* |