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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_41a_2_//gas_molsimps/Co_41a_2_ OH//gas_molsimps/Co_41a_2_/OH LS//gas_molsimps/Co_41a_2_/OH/LS back Co_41a_2_OH_LS-b_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 | -1611.3589446; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_41a_1_//gas_molsimps/Co_41a_1_ OOH//gas_molsimps/Co_41a_1_/OOH LS Co_41a_1_OOH_LS-fromb4gas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1702.5035004; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_9_//gas_molsimps/Co_3a1_9_ OH//gas_molsimps/Co_3a1_9_/OH LS Co_3a1_9_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 | -1647.4357644; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_5_//gas_molsimps/Co_3a1_5_ VAC//gas_molsimps/Co_3a1_5_/VAC HS Co_3a1_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 | -1537.5042321; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_30//gas_molsimps/Co_3a1_30 OOH//gas_molsimps/Co_3a1_30/OOH LS Co_3a1_30_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 | -1416.9730423; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_26//gas_molsimps/Co_3a1_26 OH//gas_molsimps/Co_3a1_26/OH LS Co_3a1_26_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 | -1665.1472913; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_25//gas_molsimps/Co_3a1_25 OH//gas_molsimps/Co_3a1_25/OH LS Co_3a1_25_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 | -1681.1426372; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_3a1_13//gas_molsimps/Co_3a1_13 VAC//gas_molsimps/Co_3a1_13/VAC HS//gas_molsimps/Co_3a1_13/VAC/HS forw Co_3a1_13_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 | -1854.6660527; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_31a_9_//gas_molsimps/Co_31a_9_ OH//gas_molsimps/Co_31a_9_/OH LS Co_31a_9_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 | -1647.4358713; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_31a_6_//gas_molsimps/Co_31a_6_ OH//gas_molsimps/Co_31a_6_/OH LS Co_31a_6_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 | -1459.6544883; Eh |
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