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

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