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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
22-Jul-2017
/L-N2Me2/STEP_5_TS56 SP_TS56i_M04_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_5_TS56 SP_TS56e_M06_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_4_TS45 SP_TS45e_M06_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_4_TS45 SP_TS45i_M04_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_5_TS56 SP_TS56e_M04_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_3_TS34 SP_TS34_M04_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_0 SP_step0_M04_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_6 SP_step6_M04_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_1 SP_step1_M04_S12g
Angelone, Davide
ADF; 2016
Single point
DFT
TZ2P
-
22-Jul-2017
/L-N2Me2/STEP_1 Freq_step1_M04-anti_S12g
Angelone, Davide
ADF; 2013; 01
Single point Minimum
DFT
TZ2P
-
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169
Angelone, Davide
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169
Biomimetic
169
Caechol
169
Cathecholase
169
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86
Single point
39
Single point TS
27
Single point Minimum
14
Single point TS Quild
3
Single point Minimum Quild
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169
DFT