
ZnOEP S0
Compound: ZnOEP, zinc octaethyl porphyrin
Simplified: ZnOMP, zinc octamethyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-1369.048693

ZnOEP T1 (UDFT)
Compound: ZnOEP, zinc octaethyl porphyrin
Simplified: ZnOMP, zinc octamethyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-1368.983407

ZnOEP anion radical
Compound: ZnOEP, zinc octaethyl porphyrin
Simplified: ZnOMP, zinc octamethyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-1369.139266

ZnOEP cation radical
Compound: ZnOEP, zinc octaethyl porphyrin
Simplified: ZnOMP, zinc octamethyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-1368.871956

ZnTPP S0
Compound: ZnTPP, zinc tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-1978.904353

ZnTPP T1 (UDFT)
Compound: ZnTPP, zinc tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-1978.850014

ZnTPP anion radical
Compound: ZnTPP, zinc tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-1979.006548

ZnTPP cation radical
Compound: ZnTPP, zinc tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-1978.726660

TPP S0
Compound: TPP, tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-1914.384429

TPP T1 (UDFT)
Compound: TPP, tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-1914.333318

TPP anion radical
Compound: TPP, tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-1914.493628

TPP cation radical
Compound: TPP, tetraphenyl porphyrin
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-1914.201241

ZnTSP S0
Compound: ZnTSP, zinc tetra(trimethylsilylethynyl) porphyrin
Simplified: ZnTSPsim, zinc tetraethynyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-1359.063046

ZnTSP T1 (UDFT)
Compound: ZnTSP, zinc tetra(trimethylsilylethynyl) porphyrin
Simplified: ZnTSPsim, zinc tetraethynyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-1359.011432

ZnTSP anion radical
Compound: ZnTSP, zinc tetra(trimethylsilylethynyl) porphyrin
Simplified: ZnTSPsim, zinc tetraethynyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-1359.182701

ZnTSP cation radical
Compound: ZnTSP, zinc tetra(trimethylsilylethynyl) porphyrin
Simplified: ZnTSPsim, zinc tetraethynyl porphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-1358.873224

ZnTtBuAzP S0
Compound: ZnTtBuAzP, zinc tetra(tert-butyl) tetraazaporphyrin
Simplified: ZnTMAzP, zinc tetrameyhyl tetraazaporphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-1275.894961

ZnTtBuAzP T1 (UDFT)
Compound: ZnTtBuAzP, zinc tetra(tert-butyl) tetraazaporphyrin
Simplified: ZnTMAzP, zinc tetrameyhyl tetraazaporphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-1275.842677

ZnTtBuAzP anion radical
Compound: ZnTtBuAzP, zinc tetra(tert-butyl) tetraazaporphyrin
Simplified: ZnTMAzP, zinc tetrameyhyl tetraazaporphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-1276.015800

ZnTtBuAzP cation radical
Compound: ZnTtBuAzP, zinc tetra(tert-butyl) tetraazaporphyrin
Simplified: ZnTMAzP, zinc tetrameyhyl tetraazaporphyrin
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-1275.699502

ZnTtBuPC S0
Compound: ZnTtBuPC, zinc tetra(tert-butyl) phthylocyanine
Simplified: ZnPC, zinc phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-1733.389657

ZnTtBuPC T1 (UDFT)
Compound: ZnTtBuPC, zinc tetra(tert-butyl) phthylocyanine
Simplified: ZnPC, zinc phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-1733.347768

ZnTtBuPC anion radical
Compound: ZnTtBuPC, zinc tetra(tert-butyl) phthylocyanine
Simplified: ZnPC, zinc phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-1733.507215

ZnTtBuPC cation radical
Compound: ZnTtBuPC, zinc tetra(tert-butyl) phthylocyanine
Simplified: ZnPC, zinc phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
1
Energy
-1733.211485

ZnOBuOPC S0
Compound: ZnOBuOPC, zinc octabutyloxy phthylocyanine
Simplified: ZnOMOPC, zinc octamethoxy phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N O H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-2649.828394

ZnOBuOPC T1 (UDFT)
Compound: ZnOBuOPC, zinc octabutyloxy phthylocyanine
Simplified: ZnOMOPC, zinc octamethoxy phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N O H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-2649.795521

ZnOBuOPC anion radical
Compound: ZnOBuOPC, zinc octabutyloxy phthylocyanine
Simplified: ZnOMOPC, zinc octamethoxy phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N O H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-2649.938578

ZnOBuOPC cation radical
Compound: ZnOBuOPC, zinc octabutyloxy phthylocyanine
Simplified: ZnOMOPC, zinc octamethoxy phthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N O H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-2649.667770

ZntBuNPC S0
Compound: ZnTtBuNPC, zinc tetra(tert-butyl) naphthylocyanine
Simplified: ZnNPC, zinc naphthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-2348.164347

ZntBuNPC T1 (UDFT)
Compound: ZnTtBuNPC, zinc tetra(tert-butyl) naphthylocyanine
Simplified: ZnNPC, zinc naphthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
T1
3
Charge
0
Energy
-2348.130739

ZntBuNPC anion radical
Compound: ZnTtBuNPC, zinc tetra(tert-butyl) naphthylocyanine
Simplified: ZnNPC, zinc naphthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-2348.279061

ZntBuNPC cation radical
Compound: ZnTtBuNPC, zinc tetra(tert-butyl) naphthylocyanine
Simplified: ZnNPC, zinc naphthylocyanine
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-2348.000052

DTPA S0
Compound: DTPA, 2-(dodecylthiocarbonothioylthio)propionic acid
Simplified: BTPA, 2-(butylthiocarbonothioylthio)propionic acid
Functional: B3LYP-d3bj Basis Set: 6-311g* for C O S H Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-1658.575271

DTPA anion radical
Compound: DTPA, 2-(dodecylthiocarbonothioylthio)propionic acid
Simplified: BTPA, 2-(butylthiocarbonothioylthio)propionic acid
Functional: B3LYP-d3bj Basis Set: 6-311g* for C O S H Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-1658.677023

TEA S0
Compound: TEA, triethylamine
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO
State
Multiplicity
S0
1
Charge
0
Energy
-292.513742

TEA cation radical
Compound: TEA, triethylamine
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO
State
Multiplicity
cation
2
Charge
1
Energy
-292.3359139

Oxygen ground state
​
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for O Solvation: SMD-DMSO
State
Multiplicity
triplet
3
Charge
0
Energy
-150.3771927

Singlet oxygen
​
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for O Solvation: SMD-DMSO
State
Multiplicity
singlet
1
Charge
0
Energy
-150.3153241

Superoxide
​
​
Functional: B3LYP-d3bj Basis Set: 6-311g* for O Solvation: SMD-DMSO
State
Multiplicity
anion
2
Charge
-1
Energy
-150.4667954