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Issue Date
Title
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Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_32a_31//ht_paper_misc/mult_test_molsimps/Cr_32a_31 OH//ht_paper_misc/mult_test_molsimps/Cr_32a_31/OH HS Cr_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
-1432.08235286; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_31a_1_//ht_paper_misc/mult_test_molsimps/Cr_31a_1_ OH//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/OH HS//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/OH/HS back Cr_31a_1_OH_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
-1740.53189221; Eh
25-Feb-2021
//ht_paper_misc h2_h2o_b3lyp//ht_paper_misc/h2_h2o_b3lyp H2O b3lyp-H2O
Craig, Michael
Gaussian; 09; ES64L-G09RevE.01
Geometry optimization Minimum
RB3LYP
6-31G(D,P) 6-31+G(D) GEN
-76.4471598947; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Mn_31a_29//ht_paper_misc/mult_test_molsimps/Mn_31a_29 VAC//ht_paper_misc/mult_test_molsimps/Mn_31a_29/VAC LS Mn_31a_29_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
-1378.58186847; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Ru_oct_desorbed_1_ OH//ht_paper_misc/mult_test_molsimps/Ru_oct_desorbed_1_/OH LS Ru_oct_desorbed_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
-1877.19882619; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_3a1_1_//ht_paper_misc/mult_test_molsimps/Ru_3a1_1_ OH//ht_paper_misc/mult_test_molsimps/Ru_3a1_1_/OH LS Ru_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
-1748.06975514; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_31a_1_//ht_paper_misc/mult_test_molsimps/Ru_31a_1_ OH//ht_paper_misc/mult_test_molsimps/Ru_31a_1_/OH HS Ru_31a_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
-1748.06381857; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Fe_3a1_1_//ht_paper_misc/mult_test_molsimps/Fe_3a1_1_ VAC//ht_paper_misc/mult_test_molsimps/Fe_3a1_1_/VAC HS Fe_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
-1701.77951298; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Cr_oct_desorbed_1_ LS Cr_pbp_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
-1793.83395714; Eh
25-Feb-2021
//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Cr_oct_desorbed_1_ HS Cr_pbp_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
-1793.81762339; Eh
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UM06L
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97
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6
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