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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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_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 | //gas_molsimps Ru_31a_22//gas_molsimps/Ru_31a_22 OOH//gas_molsimps/Ru_31a_22/OOH LS Ru_31a_22_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 | -1732.0959886; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_20//gas_molsimps/Ru_31a_20 VAC//gas_molsimps/Ru_31a_20/VAC LS Ru_31a_20_VAC_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 | -1597.1230721; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_20//gas_molsimps/Ru_31a_20 OOH//gas_molsimps/Ru_31a_20/OOH LS Ru_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 | -1748.0945732; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_15//gas_molsimps/Ru_31a_15 OH//gas_molsimps/Ru_31a_15/OH LS Ru_31a_15_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 | -1709.6700215; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_oct_desorbed_4_ Ni_pbp_4_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 | -1844.6790368; Eh |
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