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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
25-Feb-2021
//m06l_molsimps/Co_oct_desorbed_1_ OOH//m06l_molsimps/Co_oct_desorbed_1_/OOH LS Co_oct_desorbed_1_OOH_LSm06l
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UM06L
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-2003.3277499; Eh
25-Feb-2021
//m06l_molsimps/Co_oct_desorbed_2_ OOH//m06l_molsimps/Co_oct_desorbed_2_/OOH LS Co_oct_desorbed_2_OOH_LSm06l
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UM06L
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1987.3179848; Eh
25-Feb-2021
//m06l_molsimps/Co_oct_desorbed_2_ OH//m06l_molsimps/Co_oct_desorbed_2_/OH LS Co_oct_desorbed_2_OH_LSm06l
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UM06L
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1912.1768442; Eh
25-Feb-2021
Co_pbp_2_VAC_HSm06l
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UM06L
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1836.3753216; Eh
25-Feb-2021
//tpssh_molsimps Fe_31a_27//tpssh_molsimps/Fe_31a_27 OH//tpssh_molsimps/Fe_31a_27/OH LS Fe_31a_27_OH_LS
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Geometry optimization Minimum
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1489.93810220; Eh
25-Feb-2021
//tpssh_molsimps Fe_31a_27//tpssh_molsimps/Fe_31a_27 OH//tpssh_molsimps/Fe_31a_27/OH HS Fe_31a_27_OH_HS
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
-
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)
-1489.93913091; Eh
25-Feb-2021
//tpssh_molsimps Mn_41a_1_//tpssh_molsimps/Mn_41a_1_ VAC//tpssh_molsimps/Mn_41a_1_/VAC HS//tpssh_molsimps/Mn_41a_1_/VAC/HS back//tpssh_molsimps/Mn_41a_1_/VAC/HS/back forw//tpssh_molsimps/Mn_41a_1_/VAC/HS/back/forw back Mn_41a_1_VAC_HS-b_3e-1-f_6e-1-b_9e-1
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Geometry optimization Minimum
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1510.47063949; Eh
25-Feb-2021
//tpssh_molsimps Mn_41a_1_//tpssh_molsimps/Mn_41a_1_ VAC//tpssh_molsimps/Mn_41a_1_/VAC HS//tpssh_molsimps/Mn_41a_1_/VAC/HS back//tpssh_molsimps/Mn_41a_1_/VAC/HS/back forw//tpssh_molsimps/Mn_41a_1_/VAC/HS/back/forw forw Mn_41a_1_VAC_HS-b_3e-1-f_6e-1-f_9e-1
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Geometry optimization Minimum
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1510.47063924; Eh
25-Feb-2021
//tpssh_molsimps Mn_3a1_2_//tpssh_molsimps/Mn_3a1_2_ OOH//tpssh_molsimps/Mn_3a1_2_/OOH HS Mn_3a1_2_OOH_HS
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Geometry optimization Minimum
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1817.23574897; Eh
25-Feb-2021
//tpssh_molsimps Mn_41a_1_//tpssh_molsimps/Mn_41a_1_ OH//tpssh_molsimps/Mn_41a_1_/OH HS Mn_41a_1_OH_HS-cartesian
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Geometry optimization TS
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1586.28777089; Eh
Results 2201-2210 of 2970 (Search time: 0.002 seconds).
Discover
Subject
968
Density functional calculations
968
Water splitting
885
Homogeneous catalysis
120
Heterogeneous catalysis
83
High-throughput screening
Method
1788
UTPSSh
526
UM06L
439
UB3LYP
97
DFT
26
RTPSSh
8
UBP86
7
RB3LYP
6
RBP86
2
RM06L