Published April 29, 2026
| Version v1.0
Dataset
Open
NTMTPN
Description
Excited state energies, ORCA output file and optimised ground state geometry of NTMTPN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(21.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:664e20e1b249fc77db1c54ba3a6b6b79
|
21.4 MB | Download |
|
md5:78e279b18827562e1d7421861e2eed1b
|
1.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/j19670000212 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.628 |
| E(S2) SA-CASSCF / eV | 7.338 |
| E(T1) SA-CASSCF / eV | 6.338 |
| E(T2) SA-CASSCF / eV | 7.13 |
| f(S1) SA-CASSCF | 0.014231378 |
| f(S2) SA-CASSCF | 0.013109023 |
| E(S1) SC-NEVPT2 / eV | 6.464 |
| E(S2) SC-NEVPT2 / eV | 7.202 |
| E(T1) SC-NEVPT2 / eV | 6.163 |
| E(T2) SC-NEVPT2 / eV | 7.046 |
| f(S1) SC-NEVPT2 | 0.013881138 |
| f(S2) SC-NEVPT2 | 0.012866237 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NTMTPN |
| SMILES | OP(O)(=O)CNH+ (CP(O)(O)=O)CP(O)(=O)O- |
| InChI | InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13) |
| Molecular Formula | C3 H12 N1 O9 P3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NTMTPN&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* |