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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
25-Feb-2021
//gas_molsimps Mn_oct_desorbed_5_//gas_molsimps/Mn_oct_desorbed_5_ OOH//gas_molsimps/Mn_oct_desorbed_5_/OOH HS Mn_oct_desorbed_5_OOH_HSgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1776.6396193; Eh
25-Feb-2021
//gas_molsimps Mn_3a1_28//gas_molsimps/Mn_3a1_28 OH//gas_molsimps/Mn_3a1_28/OH HS Mn_3a1_28_OH_HSgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1608.0528972; Eh
25-Feb-2021
//gas_molsimps Mn_3a1_26//gas_molsimps/Mn_3a1_26 OH//gas_molsimps/Mn_3a1_26/OH HS Mn_3a1_26_OH_HSgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1624.0527129; Eh
25-Feb-2021
//gas_molsimps Mn_32a_35//gas_molsimps/Mn_32a_35 OH//gas_molsimps/Mn_32a_35/OH HS Mn_32a_35_OH_HSgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1331.5939524; Eh
25-Feb-2021
//gas_molsimps Mn_32a_34//gas_molsimps/Mn_32a_34 VAC//gas_molsimps/Mn_32a_34/VAC HS Mn_32a_34_VAC_HSbgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1314.7240396; Eh
25-Feb-2021
//gas_molsimps Mn_31a_5_//gas_molsimps/Mn_31a_5_ VAC//gas_molsimps/Mn_31a_5_/VAC HS Mn_31a_5_VAC_HSgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1496.3972752; Eh
25-Feb-2021
//gas_molsimps Mn_31a_26//gas_molsimps/Mn_31a_26 OH//gas_molsimps/Mn_31a_26/OH HS//gas_molsimps/Mn_31a_26/OH/HS forw Mn_31a_26_OH_HS-f_3e-1gas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1624.046734; Eh
25-Feb-2021
//gas_molsimps Mn_31a_25//gas_molsimps/Mn_31a_25 OH//gas_molsimps/Mn_31a_25/OH HS Mn_31a_25_OH_HSbgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1640.0450447; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Co_oct_desorbed_1_ OH//ht_paper_misc/mult_test_molsimps/Co_oct_desorbed_1_/OH HS Co_oct_desorbed_1_OH_HS
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
-
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)
-1928.31812947; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_32a_31//ht_paper_misc/mult_test_molsimps/Co_32a_31 OH//ht_paper_misc/mult_test_molsimps/Co_32a_31/OH HS Co_32a_31_OH_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
-1490.72551056; Eh
Results 161-170 of 2970 (Search time: 0.001 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