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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 7-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-22-c5 2i-ptbu2cy-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.49593062; Eh | |||
![]() | 7-Aug-2024 | /3h-ruphos/3h-ruphos-21-t4 3h-ruphos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.59899277; Eh | |||
![]() | 6-Aug-2024 | /3g-sphos/3g-sphos-19-t3 3g-sphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2165.64553215; Eh | |||
![]() | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-84-lig 2h-pcy2tbu-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -967.32190680; Eh | |||
![]() | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-36-ts-rxt-yb 3a-iprjohnphos-36-ts-rxt-yb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1956.01238120; Eh | |||
![]() | 6-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-10-ts-c3-c4 3m-tbudavephos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1916.11655432; Eh | |||
![]() | 6-Aug-2024 | /9g-pet3/9g-pet3-12-ts-rxt-t1 9g-pet3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1418.48045686; Eh | |||
![]() | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-58-c2alt 2j-ptbu3-58-c2alt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.89772053; Eh | |||
![]() | 7-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-19-t3 3o-tbubrettphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2364.17010554; Eh | |||
![]() | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-25-ts-t5-t6 3c-phdavephos-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2313.07432238; Eh |
Results 1351-1360 of 5215 (Search time: 0.003 seconds).