Published April 29, 2026
| Version v1.0
Dataset
Open
TBCMTP
Description
Excited state energies, ORCA output file and optimised ground state geometry of TBCMTP. Full dataset available here: BenchmarkSet1500.csv.
Files
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(86.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/p29750001030 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.009 |
| E(S2) SA-CASSCF / eV | 4.532 |
| E(T1) SA-CASSCF / eV | 3.851 |
| E(T2) SA-CASSCF / eV | 4.369 |
| f(S1) SA-CASSCF | 0.010579997 |
| f(S2) SA-CASSCF | 0.023458037 |
| E(S1) SC-NEVPT2 / eV | 3.866 |
| E(S2) SC-NEVPT2 / eV | 4.129 |
| E(T1) SC-NEVPT2 / eV | 3.793 |
| E(T2) SC-NEVPT2 / eV | 3.961 |
| f(S1) SC-NEVPT2 | 0.010200925 |
| f(S2) SC-NEVPT2 | 0.021373856 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TBCMTP |
| SMILES | COC(=O)C(CC(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C27H29O4P/c1-27(2,3)31-25(28)20-24(26(29)30-4)32(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19H,20H2,1-4H3 |
| Molecular Formula | C27 H29 O4 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TBCMTP&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* |