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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 Cr_31a_17//gas_molsimps/Cr_31a_17 OH//gas_molsimps/Cr_31a_17/OH HS Cr_31a_17_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 | -1686.1566019; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_oct_desorbed_3_ Co_pbp_3_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 | -1682.7875046; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_oct_desorbed_2_//gas_molsimps/Co_oct_desorbed_2_ OOH//gas_molsimps/Co_oct_desorbed_2_/OOH LS Co_oct_desorbed_2_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 | -1987.3918608; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_9_//gas_molsimps/Co_3a1_9_ OOH//gas_molsimps/Co_3a1_9_/OOH LS Co_3a1_9_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 | -1722.5834155; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_30//gas_molsimps/Co_3a1_30 OH//gas_molsimps/Co_3a1_30/OH LS Co_3a1_30_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 | -1341.831373; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_2_//gas_molsimps/Co_3a1_2_ OH//gas_molsimps/Co_3a1_2_/OH LS Co_3a1_2_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 | -1783.0073274; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_29//gas_molsimps/Co_3a1_29 OH//gas_molsimps/Co_3a1_29/OH LS Co_3a1_29_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 | -1495.4913603; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_27//gas_molsimps/Co_3a1_27 OH//gas_molsimps/Co_3a1_27/OH LS Co_3a1_27_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 | -1511.4885769; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_25//gas_molsimps/Co_3a1_25 VAC//gas_molsimps/Co_3a1_25/VAC HS Co_3a1_25_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 | -1605.3250975; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_24//gas_molsimps/Co_3a1_24 VAC//gas_molsimps/Co_3a1_24/VAC HS Co_3a1_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 | -1324.9543868; Eh |
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