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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-39-t2-lig/3j-iprjohnphos-39-t2-lig-orcasp 3j-iprjohnphos-39-t2-lig-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2916.27886737; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-37-yb/3j-iprjohnphos-37-yb-orcasp 3j-iprjohnphos-37-yb-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1953.96571851; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-25-ts-t5-t6/3j-iprjohnphos-25-ts-t5-t6-opt 3j-iprjohnphos-25-ts-t5-t6-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1956.01363888; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-36-ts-rxt-yb/3j-iprjohnphos-36-ts-rxt-yb-opt 3j-iprjohnphos-36-ts-rxt-yb-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1956.01238120; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-35-ts-ya-c1/3j-iprjohnphos-35-ts-ya-c1-opt 3j-iprjohnphos-35-ts-ya-c1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1879.70292697; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-33-ts-rxt-ya/3j-iprjohnphos-33-ts-rxt-ya-opt 3j-iprjohnphos-33-ts-rxt-ya-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1879.70598298; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-34-ya/3j-iprjohnphos-34-ya-opt 3j-iprjohnphos-34-ya-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1879.72138275; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-25-ts-t5-t6/3j-iprjohnphos-25-ts-t5-t6-orcasp 3j-iprjohnphos-25-ts-t5-t6-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1953.93718525; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-33-ts-rxt-ya/3j-iprjohnphos-33-ts-rxt-ya-orcasp 3j-iprjohnphos-33-ts-rxt-ya-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1877.68349870; Eh
26-Jan-2025
/3j-iprjohnphos/3j-iprjohnphos-35-ts-ya-c1/3j-iprjohnphos-35-ts-ya-c1-orcasp 3j-iprjohnphos-35-ts-ya-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1877.67009270; Eh
Results 4441-4450 of 5215 (Search time: 0.003 seconds).
Discover
Author
5064
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
Method
2532
RPBEPBE
39
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF