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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_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 | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_23//gas_molsimps/Fe_31a_23 OH//gas_molsimps/Fe_31a_23/OH HS Fe_31a_23_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 | -1532.8153161; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_18//gas_molsimps/Fe_31a_18 VAC//gas_molsimps/Fe_31a_18/VAC HS Fe_31a_18_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 | -1493.7329936; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_11//gas_molsimps/Fe_31a_11 OH//gas_molsimps/Fe_31a_11/OH HS Fe_31a_11_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 | -1609.8220096; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_oct_desorbed_4_ Cr_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 | -1761.7461097; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_8_//gas_molsimps/Cr_3a1_8_ VAC//gas_molsimps/Cr_3a1_8_/VAC HS Cr_3a1_8_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 | -1666.580342; Eh |
Results 471-480 of 552 (Search time: 0.002 seconds).