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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 21-Jul-2017 | Int8e_and_Int9e | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.08602530; Eh | |||
![]() | 21-Jul-2017 | TS(4-5)e | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.01906540; Eh | |||
![]() | 21-Jul-2017 | TS(5-8)e | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.01549652; Eh | |||
![]() | 21-Jul-2017 | TS(4-5)d | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.02803792; Eh | |||
![]() | 21-Jul-2017 | TS(5-6)e | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.01710077; Eh | |||
![]() | 21-Jul-2017 | TS(4-7)d | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.01538203; Eh | |||
![]() | 21-Jul-2017 | TS(4-7)e | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.02128242; Eh | |||
![]() | 21-Jul-2017 | Int10e | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.07771406; Eh | |||
![]() | 21-Jul-2017 | TS(2-4)d | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.01124892; Eh | |||
![]() | 21-Jul-2017 | Int3e | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.04155082; Eh |
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Subject
- 1387 SAC
- 1378 Ab initio molecular dynamics
- 1364 Ab initio calculations
- 1332 HPA
- 1332 IPA
- 1332 Universal Scaling
- 1325 Water molecules
- 1153 Carbon dioxide fixation
- 1144 Transition Metals
- 1109 Bivalent cation
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