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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 Ni_31a_24//gas_molsimps/Ni_31a_24 OOH//gas_molsimps/Ni_31a_24/OOH LS Ni_31a_24_OOH_LSgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1500.1363511; Eh
25-Feb-2021
//gas_molsimps Ni_31a_20//gas_molsimps/Ni_31a_20 OOH//gas_molsimps/Ni_31a_20/OOH LS Ni_31a_20_OOH_LSgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1823.4647316; Eh
25-Feb-2021
//gas_molsimps Ni_31a_19//gas_molsimps/Ni_31a_19 VAC//gas_molsimps/Ni_31a_19/VAC HS Ni_31a_19_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
-1688.5270942; Eh
25-Feb-2021
//gas_molsimps Ni_31a_13//gas_molsimps/Ni_31a_13 VAC//gas_molsimps/Ni_31a_13/VAC HS Ni_31a_13_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
-1878.8870183; Eh
25-Feb-2021
//gas_molsimps Mn_oct_desorbed_3_//gas_molsimps/Mn_oct_desorbed_3_ OH//gas_molsimps/Mn_oct_desorbed_3_/OH HS Mn_oct_desorbed_3_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
-1717.5021618; Eh
25-Feb-2021
//gas_molsimps Mn_32a_35//gas_molsimps/Mn_32a_35 OOH//gas_molsimps/Mn_32a_35/OOH HS Mn_32a_35_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
-1406.7189203; Eh
25-Feb-2021
//gas_molsimps Mn_32a_34//gas_molsimps/Mn_32a_34 OH//gas_molsimps/Mn_32a_34/OH HS Mn_32a_34_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
-1390.543912; Eh
25-Feb-2021
//gas_molsimps Mn_32a_31//gas_molsimps/Mn_32a_31 OOH//gas_molsimps/Mn_32a_31/OOH HS Mn_32a_31_OOH_HS-fromOHgas
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Single point Structure
UTPSSh
6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN
-1524.7904022; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_3a1_1_//ht_paper_misc/mult_test_molsimps/Co_3a1_1_ OH//ht_paper_misc/mult_test_molsimps/Co_3a1_1_/OH HS Co_3a1_1_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
-1799.18216282; 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 VAC//ht_paper_misc/mult_test_molsimps/Co_32a_31/VAC HS//ht_paper_misc/mult_test_molsimps/Co_32a_31/VAC/HS back Co_32a_31_VAC_HS-b_3e-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
-1414.95335226; Eh
Results 161-170 of 2164 (Search time: 0.002 seconds).
Discover
Author
1788
Craig, Michael
135
Navarro, Laia
99
Luthra, Mahika
97
Skjelstad, Bastian Bjerkem
38
Vidal, Daniel
7
Schön, Florian
Subject
874
Density functional calculations
836
Water splitting
765
Homogeneous catalysis
99
CO2 addition
99
CO2 insertion
99
Formate rearrangement
99
Proton transfer
99
Protonation
78
High-throughput screening
38
Iron
.
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