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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Aug-2020 | Mn_N-PCo3-EoohIV-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7791.17172686; Eh | |||
 | 10-Aug-2020 | MnIII_N-PCo3_fromSi-EohIV-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7716.03947421; Eh | |||
 | 10-Aug-2020 | Mn_N-PCo3-Eo-b3lyp-ls-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7715.54898232; Eh | |||
 | 10-Aug-2020 | Mn_N-PCo3-EoV-b3lyp-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7715.36689151; Eh | |||
 | 10-Aug-2020 | Mn_N-PCo3-EvacIII-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7640.25557261; Eh | |||
 | 25-Feb-2021 | //ht_paper_misc h2_h2o_m06l//ht_paper_misc/h2_h2o_m06l H2O m06l-H2O | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RM06L | 6-31G(D,P) 6-31+G(D) GEN | -76.4338163730; 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 | |||
 | 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 | |||
 | 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 LS Co_32a_31_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 | -1414.95111153; Eh |
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