Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2022 | TSS_EtoG_IRC_reverse | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-31+G(D,P) | -587.501351756; Eh | |||
 | 7-Mar-2022 | TSS_EtoG_IRC_forward | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-31+G(D,P) | -587.510644503; Eh | |||
 | 7-Mar-2022 | TSS_FtoG_IRC_reverse | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-31+G(D,P) | -587.512727901; Eh | |||
 | 7-Mar-2022 | TSS_FtoG_IRC_forward | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-31+G(D,P) | -587.504561244; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_3a1_26//m06l_molsimps/Fe_3a1_26 OOH//m06l_molsimps/Fe_3a1_26/OOH HS Fe_3a1_26_OOH_HS-retrym06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1718.6007696; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_10//m06l_molsimps/Cr_3a1_10 VAC//m06l_molsimps/Cr_3a1_10/VAC HS Cr_3a1_10_VAC_HSbm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1650.393337; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_3a1_26//m06l_molsimps/Fe_3a1_26 OH//m06l_molsimps/Fe_3a1_26/OH HS Fe_3a1_26_OH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1643.4735029; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_3a1_26//m06l_molsimps/Fe_3a1_26 VAC//m06l_molsimps/Fe_3a1_26/VAC HS Fe_3a1_26_VAC_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1567.6474832; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_10//m06l_molsimps/Cr_3a1_10 OH//m06l_molsimps/Cr_3a1_10/OH HS Cr_3a1_10_OH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1726.2761022; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_3a1_20//m06l_molsimps/Fe_3a1_20 VAC//m06l_molsimps/Fe_3a1_20/VAC HS//m06l_molsimps/Fe_3a1_20/VAC/HS forw Fe_3a1_20_VAC_HS-f_3e-1m06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1626.6129894; Eh |
Results 2231-2240 of 8124 (Search time: 0.005 seconds).
Discover
Subject
- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2492 Reactivity
- 390 Density functional calculations
- 273 Circular dichroism
- 273 De novo Protein Design
- next >
Program name
- 8124 Gaussian