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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3z-adjohnphos/3z-adjohnphos-16-t2-h2o/3z-adjohnphos-16-t2-h2o-orcasp 3z-adjohnphos-16-t2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2495.38004576; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-11-c4/9a-cbujohnphos-11-c4-orcasp 9a-cbujohnphos-11-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1777.96483426; Eh
26-Jan-2025
/3r-xphos/3r-xphos-00-lpdoh2/3r-xphos-00-lpdoh2-orcasp 3r-xphos-00-lpdoh2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-3805.40573290; Eh
26-Jan-2025
/3aa-adbrettphos/3aa-adbrettphos-38-ts-yb-c1/3aa-adbrettphos-38-ts-yb-c1-opt 3aa-adbrettphos-38-ts-yb-c1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-3079.84903204; Eh
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-06-c2-h2o/3k-phjohnphos-06-c2-h2o-opt 3k-phjohnphos-06-c2-h2o-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2181.89558820; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-05-c2/3x-tbubrettphos-05-c2-opt 3x-tbubrettphos-05-c2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2539.93070958; Eh
26-Jan-2025
/base-catalysis/base-catalysis-01-naphboh3-h2o/base-catalysis-01-naphboh3-h2o-orcasp base-catalysis-01-naphboh3-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-712.31597070; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-44-ts-t3-p1/9d-mejohnphos-44-ts-t3-p1-orcasp 9d-mejohnphos-44-ts-t3-p1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2427.20462985; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-07-ts-c2-c3/3s-brettphos-07-ts-c2-c3-orcasp 3s-brettphos-07-ts-c2-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2767.74687179; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-10-ts-c3-c4/3s-brettphos-10-ts-c3-c4-orcasp 3s-brettphos-10-ts-c3-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2515.74844299; Eh
Results 5811-5820 of 5927 (Search time: 0.005 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Method
2837
RPBEPBE
99
DFT
40
DLPNO-CCSD(T1)
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
.
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