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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 Co_3a1_24//gas_molsimps/Co_3a1_24 OH//gas_molsimps/Co_3a1_24/OH LS Co_3a1_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 | -1400.7909339; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_1_//gas_molsimps/Co_3a1_1_ OH//gas_molsimps/Co_3a1_1_/OH LS Co_3a1_1_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 | -1799.0100703; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_19//gas_molsimps/Co_3a1_19 OH//gas_molsimps/Co_3a1_19/OH LS Co_3a1_19_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 | -1740.1140651; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_17//gas_molsimps/Co_3a1_17 OH//gas_molsimps/Co_3a1_17/OH LS Co_3a1_17_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 | -1744.823915; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_32a_33//gas_molsimps/Co_32a_33 VAC//gas_molsimps/Co_32a_33/VAC HS//gas_molsimps/Co_32a_33/VAC/HS forw Co_32a_33_VAC_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 | -1546.224748; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_32a_31//gas_molsimps/Co_32a_31 OOH//gas_molsimps/Co_32a_31/OOH LS Co_32a_31_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 | -1565.6672664; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_31a_9_//gas_molsimps/Co_31a_9_ OOH//gas_molsimps/Co_31a_9_/OOH LS Co_31a_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 | -1722.5776199; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_31a_30//gas_molsimps/Co_31a_30 VAC//gas_molsimps/Co_31a_30/VAC HS Co_31a_30_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 | -1266.0175979; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_4_//gas_molsimps/Fe_31a_4_ OH//gas_molsimps/Fe_31a_4_/OH LS Fe_31a_4_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 | -1745.3686858; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_29//gas_molsimps/Fe_31a_29 OH//gas_molsimps/Fe_31a_29/OH HS Fe_31a_29_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 | -1473.8691683; Eh |
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