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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2d-potol3/2d-potol3-25-ts-t5-t6 2d-potol3-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.73777225; Eh | |||
 | 6-Aug-2024 | /3e-cymephos/3e-cymephos-07-ts-c2-c3 3e-cymephos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2225.89444691; Eh | |||
 | 6-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-06-c2-h2o 9c-etjohnphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1875.66752936; Eh | |||
 | 6-Aug-2024 | /3i-xphos/3i-xphos-35-ts-ya-c1 3i-xphos-35-ts-ya-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2462.97755304; Eh | |||
 | 6-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-84-lig 9c-etjohnphos-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -960.22287740; Eh | |||
 | 6-Aug-2024 | /base-catalysis/base-catalysis-12-ts-naphbpinoh-ts1 base-catalysis-12-ts-naphbpinoh-ts1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -947.055966546; Eh | |||
 | 7-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-44-ts-t3-p1 3k-tbujohnphos-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2900.35250075; Eh | |||
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-09-c3 3a-iprjohnphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1704.00905531; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-42-p1 2c-pph3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2657.65352435; Eh | |||
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-33-ts-rxt-ya 3a-iprjohnphos-33-ts-rxt-ya-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1877.68349870; Eh |
Results 1451-1460 of 5215 (Search time: 0.003 seconds).