BenchmarkSet1500
Published April 29, 2026 | Version v1.0
Dataset Open

PUQLEU

Creators

  • 1. University of Strathclyde

Description

Excited state energies, ORCA output file and optimised ground state geometry of PUQLEU. Full dataset available here: BenchmarkSet1500.csv.

Files

Files (195.9 MB)

Name Size Download all
md5:9dec5f0f7906a3cf11801b6245bcd8c4
195.9 MB Download
md5:0a74ebfabdb44aac8b9bce8c83ac866d
4.5 kB Download

Additional details

Related works

Is supplement to
Journal article: 10.1039/C5DT02788H (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 2.592
E(S2) SA-CASSCF / eV 2.955
E(T1) SA-CASSCF / eV 2.565
E(T2) SA-CASSCF / eV 2.887
f(S1) SA-CASSCF 0.056060805
f(S2) SA-CASSCF 0.078570117
E(S1) SC-NEVPT2 / eV 3.238
E(S2) SC-NEVPT2 / eV 3.248
E(T1) SC-NEVPT2 / eV 3.191
E(T2) SC-NEVPT2 / eV 3.259
f(S1) SC-NEVPT2 0.070035662
f(S2) SC-NEVPT2 0.086341742

Molecule Identifiers

Property Value
CCDC ID PUQLEU
SMILES Cc1cc(C)c(N2B- (=S)N(c3c(C)cc(C)cc3C)P+ (N- P+ 2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1
InChI InChI=1S/C42H42BN3P2S/c1-31-27-33(3)41(34(4)28-31)45-43(49)46(42-35(5)29-32(2)30-36(42)6)48(39-23-15-9-16-24-39,40-25-17-10-18-26-40)44-47(45,37-19-11-7-12-20-37)38-21-13-8-14-22-38/h7-30H,1-6H3
Molecular Formula C42 H42 B1 N3 P2 S1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PUQLEU&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*