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16:42, 9 May 2018
JR BBr3 OPT.log
(
file
)
49 KB
1
15:43, 9 May 2018
JR NH3BH3 OPT.LOG
(
file
)
152 KB
1
15:25, 9 May 2018
Jr1416 BH3 optimization.txt
(
file
)
459 bytes
1
15:15, 9 May 2018
JR NH3 OPT.LOG
(
file
)
78 KB
1
13:40, 9 May 2018
NH3BH3 optimization summary(jr1416).PNG
(
file
)
11 KB
1
13:21, 9 May 2018
NH3 optimization Summary(jr1416).PNG
(
file
)
9 KB
1
15:59, 8 May 2018
Final BH3 MO(jr1416).PNG
(
file
)
160 KB
1
15:16, 8 May 2018
BH3 IR spectrum(jr1416).PNG
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file
)
19 KB
1
14:51, 8 May 2018
JR BH3 FREQ.mol
(
file
)
446 bytes
1
14:47, 8 May 2018
JR BH3 FREQ.LOG
(
file
)
73 KB
1
14:38, 8 May 2018
BH3 summary table(jr1416).PNG
(
file
)
21 KB
1
11:43, 4 May 2018
H2 reacting with F energy vs time(jr1416).png
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file
)
18 KB
1
09:53, 4 May 2018
Momenta vs time for HF(jr1416).png
(
file
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56 KB
1
09:37, 4 May 2018
Reactive conditions(jr1416).png
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file
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110 KB
1
16:59, 3 May 2018
HF and H reaction surface plot(jr1416).png
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file
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84 KB
1
16:41, 3 May 2018
HF and H reaction(jr1416).png
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file
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17 KB
1
14:57, 3 May 2018
F and H2 surface plot(jr1416).png
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file
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104 KB
1
14:50, 3 May 2018
Trajectory 5(jr1416).png
(
file
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81 KB
1
14:04, 3 May 2018
Trajectory 4(jr1416).png
(
file
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80 KB
1
13:59, 3 May 2018
Trajectory 3(jr1416).png
(
file
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77 KB
1
13:48, 3 May 2018
Trajectory 2(jr1416).png
(
file
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74 KB
1
13:36, 3 May 2018
Trajectory 1(jr1416).png
(
file
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73 KB
1
13:34, 3 May 2018
MEP trajectory(jr1416).png
(
file
)
79 KB
1
13:31, 3 May 2018
Dynamic trajectory(jr1416).png
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file
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83 KB
1
13:29, 3 May 2018
Internuclear distances at TS(jr1416).png
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file
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10 KB
1
13:25, 3 May 2018
Reactants minima(jr1416).png
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file
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68 KB
1
13:23, 3 May 2018
TS saddle(jr1416).png
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file
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97 KB
1
13:22, 3 May 2018
TS minima(jr1416).png
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file
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96 KB
1
12:56, 3 May 2018
Trajectory 1 plot.jpeg
(
file
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165 KB
1
12:16, 3 May 2018
Reaction path MEP (Dynamics).csv
(
file
)
165 KB
1
12:14, 3 May 2018
Reaction path MEP (MEP)2.csv
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file
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1.59 MB
1
12:13, 3 May 2018
Transition state position (internuclear distance vs time)2.csv
(
file
)
175 KB
1
15:27, 1 May 2018
MEP(jr1416).png
(
file
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1.59 MB
1
15:26, 1 May 2018
Dynamics(jr1416).png
(
file
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165 KB
1
15:25, 1 May 2018
MEP(jr1416).txt
(
file
)
1.59 MB
1
14:58, 1 May 2018
Jr1416(TS).txt
(
file
)
175 KB
1
14:52, 1 May 2018
Transition state position (internuclear distance vs time).csv
(
file
)
175 KB
1
12:41, 16 March 2017
JRODWELL H2SIO OPTIMIZATION.LOG
(
file
)
348 KB
1
12:24, 16 March 2017
LUMO in H2SiO.png
(
file
)
924 KB
2
12:23, 16 March 2017
HOMO in H2SiO.png
(
file
)
690 KB
2
11:57, 16 March 2017
JRODWELL H2 OPTIMIZATION.LOG
(
file
)
95 KB
2
11:50, 16 March 2017
JRODWELL N2 OPTIMIZATION.LOG
(
file
)
196 KB
1
11:46, 16 March 2017
JR1416 H2SiO Spectrum of IR absorption.png
(
file
)
25 KB
1
11:45, 16 March 2017
Charge distribution in H2SiO.png
(
file
)
51 KB
1
11:45, 16 March 2017
1s Oxygen orbital in H2SiO.png
(
file
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51 KB
1
11:45, 16 March 2017
2s Si orbital in H2SiO.png
(
file
)
110 KB
1
11:44, 16 March 2017
3p pi bonding orbitals H2SiO.png
(
file
)
617 KB
1
11:43, 16 March 2017
Bonidng Si-H, antibonding with Si=O.png
(
file
)
622 KB
1
10:57, 13 March 2017
JR Display Vibrations Table for NH3.png
(
file
)
18 KB
1
10:36, 13 March 2017
JRodwell NH3 pop.LOG
(
file
)
228 KB
1
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