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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_28//gas_molsimps/Ni_31a_28 OH//gas_molsimps/Ni_31a_28/OH LS Ni_31a_28_OH_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
-1673.3378422; Eh
25-Feb-2021
//gas_molsimps Ni_31a_24//gas_molsimps/Ni_31a_24 VAC//gas_molsimps/Ni_31a_24/VAC HS Ni_31a_24_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
-1349.1912571; Eh
25-Feb-2021
//gas_molsimps Ni_31a_20//gas_molsimps/Ni_31a_20 OH//gas_molsimps/Ni_31a_20/OH LS Ni_31a_20_OH_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
-1748.2906453; Eh
25-Feb-2021
//gas_molsimps Mn_3a1_28//gas_molsimps/Mn_3a1_28 VAC//gas_molsimps/Mn_3a1_28/VAC HS Mn_3a1_28_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
-1532.2263427; Eh
25-Feb-2021
//gas_molsimps Mn_3a1_20//gas_molsimps/Mn_3a1_20 OH//gas_molsimps/Mn_3a1_20/OH HS Mn_3a1_20_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
-1683.0168449; Eh
25-Feb-2021
//gas_molsimps Mn_32a_31//gas_molsimps/Mn_32a_31 VAC//gas_molsimps/Mn_32a_31/VAC HS Mn_32a_31_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
-1373.5915116; 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_ VAC//ht_paper_misc/mult_test_molsimps/Co_3a1_1_/VAC LS Co_3a1_1_VAC_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
-1723.39414976; 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_ VAC//ht_paper_misc/mult_test_molsimps/Co_3a1_1_/VAC HS Co_3a1_1_VAC_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
-1723.39464446; 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 LS Co_3a1_1_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
-1799.21959135; Eh
25-Feb-2021
//gas_molsimps Ru_31a_24//gas_molsimps/Ru_31a_24 OH//gas_molsimps/Ru_31a_24/OH LS Ru_31a_24_OH_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
-1349.6316295; Eh
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Density functional calculations
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Homogeneous catalysis
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