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ZnOMP0.png

ZnOEP S0

Show Coordinates

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

Show log file

State

Multiplicity

S0

1

Charge

0

Energy

-1369.048693

TDDFT log file
ZnOMP3.png

ZnOEP T1 (UDFT)

Show Coordinates

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

Show log file

State

Multiplicity

T1

3

Charge

0

Energy

-1368.983407

-NULL-
ZnOMPanion.png

ZnOEP anion radical

Show Coordinates

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

Show log file

State

Multiplicity

anion

2

Charge

-1

Energy

-1369.139266

-NULL-
ZnOMPcation.png

ZnOEP cation radical

Show Coordinates

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

Show log file

State

Multiplicity

cation

2

Charge

1

Energy

-1368.871956

-NULL-
ZnTPP0.png

ZnTPP S0

Show Coordinates

Compound: ZnTPP, zinc tetraphenyl porphyrin

​

Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO

Show log file

State

Multiplicity

S0

1

Charge

0

Energy

-1978.904353

TDDFT log file
ZnTPP3.png

ZnTPP T1 (UDFT)

Show Coordinates

Compound: ZnTPP, zinc tetraphenyl porphyrin

​

Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO

Show log file

State

Multiplicity

T1

3

Charge

0

Energy

-1978.850014

-NULL-
ZnTPPanion.png

ZnTPP anion radical

Show Coordinates

Compound: ZnTPP, zinc tetraphenyl porphyrin

​

Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO

Show log file

State

Multiplicity

anion

2

Charge

-1

Energy

-1979.006548

-NULL-
ZnTPPcation.png

ZnTPP cation radical

Show Coordinates

Compound: ZnTPP, zinc tetraphenyl porphyrin

​

Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H; LanL2TZ for Zn Solvation: SMD-DMSO

Show log file

State

Multiplicity

cation

2

Charge

1

Energy

-1978.726660

-NULL-
TPP0.png

TPP S0

Show Coordinates

Compound: TPP, tetraphenyl porphyrin

​

Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO

Show log file

State

Multiplicity

S0

1

Charge

0

Energy

-1914.384429

TDDFT log file
TPP3.png

TPP T1 (UDFT)

Show Coordinates

Compound: TPP, tetraphenyl porphyrin

​

Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO

Show log file

State

Multiplicity

T1

3

Charge

0

Energy

-1914.333318

-NULL-
TPPanion.png

TPP anion radical

Show Coordinates

Compound: TPP, tetraphenyl porphyrin

​

Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO

Show log file

State

Multiplicity

anion

2

Charge

-1

Energy

-1914.493628

-NULL-
TPPcation.png

TPP cation radical

Show Coordinates

Compound: TPP, tetraphenyl porphyrin

​

Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H Solvation: SMD-DMSO

Show log file

State

Multiplicity

cation

2

Charge

1

Energy

-1914.201241

-NULL-
ZnTSPsim0.png

ZnTSP S0

Show Coordinates

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

Show log file

State

Multiplicity

S0

1

Charge

0

Energy

-1359.063046

TDDFT log file
ZnTSPsim3.png

ZnTSP T1 (UDFT)

Show Coordinates

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

Show log file

State

Multiplicity

T1

3

Charge

0

Energy

-1359.011432

-NULL-
ZnTSPsimanion.png

ZnTSP anion radical

Show Coordinates

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

Show log file

State

Multiplicity

anion

2

Charge

-1

Energy

-1359.182701

-NULL-
ZnTSPsimcation.png

ZnTSP cation radical

Show Coordinates

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

Show log file

State

Multiplicity

cation

2

Charge

1

Energy

-1358.873224

-NULL-
ZntAzP0.png

ZnTtBuAzP S0

Show Coordinates

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

Show log file

State

Multiplicity

S0

1

Charge

0

Energy

-1275.894961

TDDFT log file
ZntAzP3.png

ZnTtBuAzP T1 (UDFT)

Show Coordinates

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

Show log file

State

Multiplicity

T1

3

Charge

0

Energy

-1275.842677

-NULL-
ZntAzPanion.png

ZnTtBuAzP anion radical

Show Coordinates

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

Show log file

State

Multiplicity

anion

2

Charge

-1

Energy

-1276.015800

-NULL-
ZntAzPcation.png

ZnTtBuAzP cation radical

Show Coordinates

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

Show log file

State

Multiplicity

cation

2

Charge

1

Energy

-1275.699502

-NULL-
ZnPC0.png

ZnTtBuPC S0

Show Coordinates

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

Show log file

State

Multiplicity

S0

1

Charge

0

Energy

-1733.389657

TDDFT log file
ZnPC3.png

ZnTtBuPC T1 (UDFT)

Show Coordinates

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

Show log file

State

Multiplicity

T1

3

Charge

0

Energy

-1733.347768

-NULL-
ZnPCanion.png

ZnTtBuPC anion radical

Show Coordinates

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

Show log file

State

Multiplicity

anion

2

Charge

-1

Energy

-1733.507215

-NULL-
ZnPCcation.png

ZnTtBuPC cation radical

Show Coordinates

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

Show log file

State

Multiplicity

anion

2

Charge

1

Energy

-1733.211485

-NULL-
ZnOMPC0.png

ZnOBuOPC S0

Show Coordinates

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

Show log file

State

Multiplicity

S0

1

Charge

0

Energy

-2649.828394

TDDFT log file
ZnOMPC3.png

ZnOBuOPC T1 (UDFT)

Show Coordinates

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

Show log file

State

Multiplicity

T1

3

Charge

0

Energy

-2649.795521

-NULL-
ZnOMPCanion.png

ZnOBuOPC anion radical

Show Coordinates

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

Show log file

State

Multiplicity

anion

2

Charge

-1

Energy

-2649.938578

-NULL-
ZnOMPCcation.png

ZnOBuOPC cation radical

Show Coordinates

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

Show log file

State

Multiplicity

cation

2

Charge

1

Energy

-2649.667770

-NULL-
ZnNPC0.png

ZntBuNPC S0

Show Coordinates

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

Show log file

State

Multiplicity

S0

1

Charge

0

Energy

-2348.164347

TDDFT log file
ZnNPC3.png

ZntBuNPC T1 (UDFT)

Show Coordinates

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

Show log file

State

Multiplicity

T1

3

Charge

0

Energy

-2348.130739

-NULL-
ZnNPCanion.png

ZntBuNPC anion radical

Show Coordinates

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

Show log file

State

Multiplicity

anion

2

Charge

-1

Energy

-2348.279061

-NULL-
ZnNPCcation.png

ZntBuNPC cation radical

Show Coordinates

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

Show log file

State

Multiplicity

cation

2

Charge

1

Energy

-2348.000052

-NULL-
BTPA0.png

DTPA S0

Show Coordinates

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

Show log file

State

Multiplicity

S0

1

Charge

0

Energy

-1658.575271

-NULL-
BTPAanion.png

DTPA anion radical

Show Coordinates

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

Show log file

State

Multiplicity

anion

2

Charge

-1

Energy

-1658.677023

-NULL-
TEA0.png

TEA S0

Show Coordinates

Compound: TEA, triethylamine

​

Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H  Solvation: SMD-DMSO

Show log file

State

Multiplicity

S0

1

Charge

0

Energy

-292.513742

-NULL-
TEAcation.png

TEA cation radical

Show Coordinates

Compound: TEA, triethylamine

​

Functional: B3LYP-d3bj Basis Set: 6-311g* for C N H  Solvation: SMD-DMSO

Show log file

State

Multiplicity

cation

2

Charge

1

Energy

-292.3359139

-NULL-
Oxy3.png

Oxygen ground state

Show Coordinates

​

​

Functional: B3LYP-d3bj Basis Set: 6-311g* for O  Solvation: SMD-DMSO

Show log file

State

Multiplicity

triplet

3

Charge

0

Energy

-150.3771927

-NULL-
Oxy1.png

Singlet oxygen

Show Coordinates

​

​

Functional: B3LYP-d3bj Basis Set: 6-311g* for O  Solvation: SMD-DMSO

Show log file

State

Multiplicity

singlet

1

Charge

0

Energy

-150.3153241

-NULL-
Oanion.png

Superoxide

Show Coordinates

​

​

Functional: B3LYP-d3bj Basis Set: 6-311g* for O  Solvation: SMD-DMSO

Show log file

State

Multiplicity

anion

2

Charge

-1

Energy

-150.4667954

-NULL-
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