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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_0e/1H/Se4ring_1_B2 Se4ring_1_B2
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-2.74671113; Eh
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_0e/1H/Se2ring_B1 Se2ring_B1
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-2.75509674; Eh
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_0e/1H/O_site_4_A2 O_site_4_A2
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-2.74421329; Eh
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_0e/1H/O_site_2_A1 O_site_2_A1
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-2.74242220; Eh
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_0e/0H 0H
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-2.78453014; Eh
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_1e/2H/SeT_2ring_Se_4ring_2_diff_BB6 SeT_2ring_Se_4ring_2_diff_BB6
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_1e/2H/SeT_2ring_Se_4ring_2_BB7 SeT_2ring_Se_4ring_2_BB7
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_1e/2H/SeT_SeT_2ring_both_BB1 SeT_SeT_2ring_both_BB1
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_1e/2H/SeT_2_SeT_4_1_s_BB8 SeT_2_SeT_4_1_s_BB8
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_2e/TS/Heyrovsky_4ring Heyrovsky_4ring
Masaityté, Liudvika
ADF; 2017
Transition state
PBE
TZ2P
-
Results 1161-1170 of 1546 (Search time: 0.003 seconds).
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174
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101
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99
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78
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26
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7
Espiñeira, Paula
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686
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373
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373
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