Published April 29, 2026
| Version v1.0
Dataset
Open
DMTPCP10
Description
Excited state energies, ORCA output file and optimised ground state geometry of DMTPCP10. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(72.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:30a672c5a56b01aca2776bf80b4393e3
|
72.2 MB | Download |
|
md5:f91dd8255d00ab4871c87711606b275e
|
2.7 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cber.19811140914 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.827 |
| E(S2) SA-CASSCF / eV | 3.028 |
| E(T1) SA-CASSCF / eV | 2.697 |
| E(T2) SA-CASSCF / eV | 2.852 |
| f(S1) SA-CASSCF | 0.132941969 |
| f(S2) SA-CASSCF | 0.018075562 |
| E(S1) SC-NEVPT2 / eV | 4.091 |
| E(S2) SC-NEVPT2 / eV | 4.158 |
| E(T1) SC-NEVPT2 / eV | 3.983 |
| E(T2) SC-NEVPT2 / eV | 4.071 |
| f(S1) SC-NEVPT2 | 0.192379187 |
| f(S2) SC-NEVPT2 | 0.024815836 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DMTPCP10 |
| SMILES | CP(=C=P(C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C27H26P2/c1-28(24-15-7-3-8-16-24,25-17-9-4-10-18-25)23-29(2,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22H,1-2H3 |
| Molecular Formula | C27 H26 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DMTPCP10&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* |