diff --git a/input/reference_sets/main/2-Propynylidyne.yml b/input/reference_sets/main/2-Propynylidyne.yml index 16428cb93e..2c9b43ae52 100644 --- a/input/reference_sets/main/2-Propynylidyne.yml +++ b/input/reference_sets/main/2-Propynylidyne.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 210.391167535331 + value: 180.71015556076162 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Chloromethylene.yml b/input/reference_sets/main/Chloromethylene.yml index 4afb78fb12..d10589565d 100644 --- a/input/reference_sets/main/Chloromethylene.yml +++ b/input/reference_sets/main/Chloromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 92.35061705006974 + value: 78.49641154478488 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Dichloromethylene.yml b/input/reference_sets/main/Dichloromethylene.yml index 8879cffa2e..d0cbda170d 100644 --- a/input/reference_sets/main/Dichloromethylene.yml +++ b/input/reference_sets/main/Dichloromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 83.8094413307521 + value: 56.272470163423826 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Difluoromethylene.yml b/input/reference_sets/main/Difluoromethylene.yml index a7cc07fd55..ba54fa5241 100644 --- a/input/reference_sets/main/Difluoromethylene.yml +++ b/input/reference_sets/main/Difluoromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 22.25972794778787 + value: -39.869501381866755 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Ethylidyne.yml b/input/reference_sets/main/Ethylidyne.yml index 5f586b74d1..38430414f4 100644 --- a/input/reference_sets/main/Ethylidyne.yml +++ b/input/reference_sets/main/Ethylidyne.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 163.63919198041512 + value: 125.34223865354399 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylene.yml b/input/reference_sets/main/Fluoromethylene.yml index 5d99969c05..a590b7e6c3 100644 --- a/input/reference_sets/main/Fluoromethylene.yml +++ b/input/reference_sets/main/Fluoromethylene.yml @@ -11,7 +11,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 60.96752299412459 + value: 39.93472716474311 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Fluoromethylidyne.yml b/input/reference_sets/main/Fluoromethylidyne.yml index 13add25151..bd0e6ade56 100644 --- a/input/reference_sets/main/Fluoromethylidyne.yml +++ b/input/reference_sets/main/Fluoromethylidyne.yml @@ -10,7 +10,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 144.22581943802194 + value: 61.5103484515064 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Hydroxymethylene.yml b/input/reference_sets/main/Hydroxymethylene.yml index cb686d0c6f..a0ea04c395 100644 --- a/input/reference_sets/main/Hydroxymethylene.yml +++ b/input/reference_sets/main/Hydroxymethylene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 67.35381862938954 + value: 31.265434577295615 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Propadienylidene.yml b/input/reference_sets/main/Propadienylidene.yml index 4a26d03480..c31526899f 100644 --- a/input/reference_sets/main/Propadienylidene.yml +++ b/input/reference_sets/main/Propadienylidene.yml @@ -13,7 +13,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 177.92459036686597 + value: 141.50844324226676 class: ThermoData xyz_dict: coords: diff --git a/input/reference_sets/main/Vinylidene.yml b/input/reference_sets/main/Vinylidene.yml index b4adc8a13e..01cbafe4b5 100644 --- a/input/reference_sets/main/Vinylidene.yml +++ b/input/reference_sets/main/Vinylidene.yml @@ -12,7 +12,7 @@ calculated_data: H298: class: ScalarQuantity units: kcal/mol - value: 151.26470259253026 + value: 103.9427117761624 class: ThermoData xyz_dict: coords: